4wot - Revision history

OCA at 11:27, 9 May 2024

2024-05-09T11:27:54Z

←Older revision		Revision as of 11:27, 9 May 2024
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WOT FirstGlance]. <br>		<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WOT FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene></td></tr>	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.93Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene></td></tr>
	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [https://pdbe.org/4wot PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [https://www.ebi.ac.uk/pdbsum/4wot PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wot ProSAT]</span></td></tr>		<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [https://pdbe.org/4wot PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [https://www.ebi.ac.uk/pdbsum/4wot PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wot ProSAT]</span></td></tr>
	</table>		</table>
Line 20:		Line 21:

	==See Also==		==See Also==
-	*[[Rho-associated protein kinase\|Rho-associated protein kinase]]	+	*[[Rho-associated protein kinase 3D structures\|Rho-associated protein kinase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 07:18, 7 April 2023

2023-04-07T07:18:43Z

←Older revision		Revision as of 07:18, 7 April 2023
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	<StructureSection load='4wot' size='340' side='right'caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>		<StructureSection load='4wot' size='340' side='right'caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4WOT FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4WOT FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene~~></td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [https://pdbe.org/4wot PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [https://www.ebi.ac.uk/pdbsum/4wot PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4wot ProSAT]</span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [~~http~~://pdbe.org/4wot PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4wot PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4wot ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/ROCK2_HUMAN ROCK2_HUMAN]] Protein kinase which is a key regulator of actin cytoskeleton and cell polarity. Involved in regulation of smooth muscle contraction, actin cytoskeleton organization, stress fiber and focal adhesion formation, neurite retraction, cell adhesion and motility via phosphorylation of ADD1, BRCA2, CNN1, EZR, DPYSL2, EP300, MSN, MYL9/MLC2, NPM1, RDX, PPP1R12A and VIM. Phosphorylates SORL1 and IRF4. Acts as a negative regulator of VEGF-induced angiogenic endothelial cell activation. Positively regulates the activation of p42/MAPK1-p44/MAPK3 and of p90RSK/RPS6KA1 during myogenic differentiation. Plays an important role in the timely initiation of centrosome duplication. Inhibits keratinocyte terminal differentiation. May regulate closure of the eyelids and ventral body wall through organization of actomyosin bundles. Plays a critical role in the regulation of spine and synaptic properties in the hippocampus.<ref>PMID:10579722</ref> <ref>PMID:15699075</ref> <ref>PMID:16574662</ref> <ref>PMID:17015463</ref> <ref>PMID:19131646</ref> <ref>PMID:19997641</ref> <ref>PMID:21084279</ref> <ref>PMID:21147781</ref>	+	[https://www.uniprot.org/uniprot/ROCK2_HUMAN ROCK2_HUMAN] Protein kinase which is a key regulator of actin cytoskeleton and cell polarity. Involved in regulation of smooth muscle contraction, actin cytoskeleton organization, stress fiber and focal adhesion formation, neurite retraction, cell adhesion and motility via phosphorylation of ADD1, BRCA2, CNN1, EZR, DPYSL2, EP300, MSN, MYL9/MLC2, NPM1, RDX, PPP1R12A and VIM. Phosphorylates SORL1 and IRF4. Acts as a negative regulator of VEGF-induced angiogenic endothelial cell activation. Positively regulates the activation of p42/MAPK1-p44/MAPK3 and of p90RSK/RPS6KA1 during myogenic differentiation. Plays an important role in the timely initiation of centrosome duplication. Inhibits keratinocyte terminal differentiation. May regulate closure of the eyelids and ventral body wall through organization of actomyosin bundles. Plays a critical role in the regulation of spine and synaptic properties in the hippocampus.<ref>PMID:10579722</ref> <ref>PMID:15699075</ref> <ref>PMID:16574662</ref> <ref>PMID:17015463</ref> <ref>PMID:19131646</ref> <ref>PMID:19997641</ref> <ref>PMID:21084279</ref> <ref>PMID:21147781</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	~~[[Category: Non-specific serine/threonine protein kinase]]~~	+	[[Category: Alen J]]
-	[[Category: Alen, J]]	+	[[Category: Augustin M]]
-	[[Category: Augustin, M]]	+	[[Category: Boland S]]
-	[[Category: Boland, S]]	+	[[Category: Bourin A]]
-	[[Category: Bourin, A]]	+	[[Category: Defert O]]
-	[[Category: Defert, O]]	+	[[Category: Krapp S]]
-	[[Category: Krapp, S]]	+	[[Category: Leysen D]]
-	[[Category: Leysen, D]]	+
-	~~[[Category: Transferase~~]]	+

OCA at 07:39, 4 March 2020

2020-03-04T07:39:06Z

←Older revision		Revision as of 07:39, 4 March 2020
Line 1:		Line 1:

	==ROCK2 IN COMPLEX WITH 1426382-07-1==		==ROCK2 IN COMPLEX WITH 1426382-07-1==
-	<StructureSection load='4wot' size='340' side='right' caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>	+	<StructureSection load='4wot' size='340' side='right'caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WOT FirstGlance]. <br>		<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WOT FirstGlance]. <br>
Line 26:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Non-specific serine/threonine protein kinase]]		[[Category: Non-specific serine/threonine protein kinase]]
	[[Category: Alen, J]]		[[Category: Alen, J]]

OCA at 02:01, 11 March 2017

2017-03-11T02:01:47Z

←Older revision		Revision as of 02:01, 11 March 2017
Line 1:		Line 1:
		+
	==ROCK2 IN COMPLEX WITH 1426382-07-1==		==ROCK2 IN COMPLEX WITH 1426382-07-1==
	<StructureSection load='4wot' size='340' side='right' caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>		<StructureSection load='4wot' size='340' side='right' caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>
Line 5:		Line 6:
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene></td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [http://www.ebi.ac.uk/pdbsum/4wot PDBsum]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [http://pdbe.org/4wot PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [http://www.ebi.ac.uk/pdbsum/4wot PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4wot ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 17:		Line 18:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 4wot" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Rho-associated protein kinase\|Rho-associated protein kinase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 12:48, 6 May 2015

2015-05-06T12:48:21Z

←Older revision		Revision as of 12:48, 6 May 2015
Line 1:		Line 1:
-	'''~~Unreleased~~ structure'''	+	==ROCK2 IN COMPLEX WITH 1426382-07-1==
		+	<StructureSection load='4wot' size='340' side='right' caption='[[4wot]], [[Resolution\|resolution]] 2.93Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4wot]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4WOT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4WOT FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3SG:METHYL+3-[({2-(AMINOMETHYL)-5-[(3-FLUOROPYRIDIN-4-YL)CARBAMOYL]BIPHENYL-3-YL}CARBONYL)AMINO]-4-FLUOROBENZOATE'>3SG</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4wot FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4wot OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4wot RCSB], [http://www.ebi.ac.uk/pdbsum/4wot PDBsum]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/ROCK2_HUMAN ROCK2_HUMAN]] Protein kinase which is a key regulator of actin cytoskeleton and cell polarity. Involved in regulation of smooth muscle contraction, actin cytoskeleton organization, stress fiber and focal adhesion formation, neurite retraction, cell adhesion and motility via phosphorylation of ADD1, BRCA2, CNN1, EZR, DPYSL2, EP300, MSN, MYL9/MLC2, NPM1, RDX, PPP1R12A and VIM. Phosphorylates SORL1 and IRF4. Acts as a negative regulator of VEGF-induced angiogenic endothelial cell activation. Positively regulates the activation of p42/MAPK1-p44/MAPK3 and of p90RSK/RPS6KA1 during myogenic differentiation. Plays an important role in the timely initiation of centrosome duplication. Inhibits keratinocyte terminal differentiation. May regulate closure of the eyelids and ventral body wall through organization of actomyosin bundles. Plays a critical role in the regulation of spine and synaptic properties in the hippocampus.<ref>PMID:10579722</ref> <ref>PMID:15699075</ref> <ref>PMID:16574662</ref> <ref>PMID:17015463</ref> <ref>PMID:19131646</ref> <ref>PMID:19997641</ref> <ref>PMID:21084279</ref> <ref>PMID:21147781</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	ROCK1 and ROCK2 play important roles in numerous cellular functions, including smooth muscle cell contraction, cell proliferation, adhesion and migration. Consequently, ROCK inhibitors are of interest for treating multiple indications including cardiovascular diseases, inflammatory and autoimmune diseases, lung diseases and eye diseases. However, systemic inhibition of ROCK is expected to result in significant side effects. Strategies allowing reduced systemic exposure are therefore of interest. In a continuing effort towards identification of ROCK inhibitors, we here report the design, synthesis and evaluation of novel soft ROCK inhibitors displaying an ester function allowing their rapid inactivation in the systemic circulation. Those compounds display sub-nanomolar activity against ROCK and strong differences of functional activity between parent compounds and expected metabolites. The binding mode of a representative compound was determined experimentally in a single-crystal X-ray diffraction study. Enzymes responsible for inactivation of these compounds once they enter systemic circulation are also discussed.

-	~~The entry 4wot is ON HOLD~~	+	Design, Synthesis and Biological Evaluation of Novel, Highly Active Soft ROCK Inhibitors.,Boland S, Bourin A, Alen J, Geraets J, Schroeders P, Castermans K, Kindt N, Boumans N, Panitti L, Fransen S, Vanormelingen J, Stassen JM, Leysen D, Defert O J Med Chem. 2015 Apr 21. PMID:25898023<ref>PMID:25898023</ref>

-	~~Authors: Augustin~~, M.~~, Krapp,~~ S.~~, Boland, S., Defert, O., Bourin, A., Alen, J., Leysen, D~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~Description: ROCK2 IN COMPLEX WITH 1426382-07-1~~	+	== References ==
-	~~[[Category: Unreleased Structures]]~~	+	<references/>
-	[[Category: ~~Krapp, S~~]]	+	__TOC__
-	[[Category: ~~Defert~~, O]]	+	</StructureSection>
		+	[[Category: Non-specific serine/threonine protein kinase]]
		+	[[Category: Alen, J]]
	[[Category: Augustin, M]]		[[Category: Augustin, M]]
		+	[[Category: Boland, S]]
	[[Category: Bourin, A]]		[[Category: Bourin, A]]
-	[[Category: ~~Alen~~, J]]	+	[[Category: Defert, O]]
		+	[[Category: Krapp, S]]
	[[Category: Leysen, D]]		[[Category: Leysen, D]]
-	[[Category: ~~Boland, S~~]]	+	[[Category: Transferase]]

OCA at 19:47, 24 December 2014

2014-12-24T19:47:33Z

←Older revision		Revision as of 19:47, 24 December 2014
Line 6:		Line 6:

	Description: ROCK2 IN COMPLEX WITH 1426382-07-1		Description: ROCK2 IN COMPLEX WITH 1426382-07-1
		+	[[Category: Unreleased Structures]]
		+	[[Category: Krapp, S]]
		+	[[Category: Defert, O]]
		+	[[Category: Augustin, M]]
		+	[[Category: Bourin, A]]
		+	[[Category: Alen, J]]
		+	[[Category: Leysen, D]]
		+	[[Category: Boland, S]]

OCA: Protected "4wot" [edit=sysop:move=sysop]

2014-10-22T10:24:10Z

Protected "4wot" [edit=sysop:move=sysop]

←Older revision

Revision as of 10:24, 22 October 2014

OCA: New page: '''Unreleased structure''' The entry 4wot is ON HOLD Authors: Augustin, M., Krapp, S., Boland, S., Defert, O., Bourin, A., Alen, J., Leysen, D. Description: ROCK2 IN COMPLEX WITH 14263...

2014-10-22T10:24:09Z

New page: '''Unreleased structure''' The entry 4wot is ON HOLD Authors: Augustin, M., Krapp, S., Boland, S., Defert, O., Bourin, A., Alen, J., Leysen, D. Description: ROCK2 IN COMPLEX WITH 14263...

New page

'''Unreleased structure'''

The entry 4wot is ON HOLD

Authors: Augustin, M., Krapp, S., Boland, S., Defert, O., Bourin, A., Alen, J., Leysen, D.

Description: ROCK2 IN COMPLEX WITH 1426382-07-1