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2gkv

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{{STRUCTURE_2gkv| PDB=2gkv | SCENE= }}
{{STRUCTURE_2gkv| PDB=2gkv | SCENE= }}
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'''Crystal structure of the SGPB:P14'-Ala32 OMTKY3-del(1-5) complex'''
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===Crystal structure of the SGPB:P14'-Ala32 OMTKY3-del(1-5) complex===
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==Overview==
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Sequence-to-reactivity algorithms (SRAs) for proteins have the potential of being broadly applied in molecular design. Recently, Laskowski et al. have reported an additivity-based SRA that accurately predicts most of the standard free energy changes of association for variants of turkey ovomucoid third domain (OMTKY3) with six serine peptidases, one of which is streptogrisin B (commonly known as Streptomyces griseus peptidase B, SGPB). Non-additivity effects for residues 18I and 32I, and for residues 20I and 32I of OMTKY3 occurred when the associations with SGPB were predicted using the SRA. To elucidate precisely the mechanics of these non-additivity effects in structural terms, we have determined the crystal structures of the unbound OMTKY3 (with Gly32I as in the wild-type amino acid sequence) at a resolution of 1.16 A, the unbound Ala32I variant of OMTKY3 at a resolution of 1.23 A, and the SGPB:OMTKY3-Ala32I complex (equilibrium association constant K(a)=7.1x10(9) M(-1) at 21(+/-2) C degrees, pH 8.3) at a resolution of 1.70 A. Extensive comparisons with the crystal structure of the unbound OMTKY3 confirm our understanding of some previously addressed non-additivity effects. Unexpectedly, SGPB and OMTKY3-Ala32I form a 1:2 complex in the crystal. Comparison with the SGPB:OMTKY3 complex shows a conformational change in the SGPB:OMTKY3-Ala32I complex, resulting from a hinged rigid-body rotation of the inhibitor caused by the steric hindrance between the methyl group of Ala32IA of the inhibitor and Pro192BE of the peptidase. This perturbs the interactions among residues 18I, 20I, 32I and 36I of the inhibitor, probably resulting in the above non-additivity effects. This conformational change also introduces residue 10I as an additional hyper-variable contact residue to the SRA.
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{{ABSTRACT_PUBMED_17266986}}
==About this Structure==
==About this Structure==
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[[Category: Reactive-site loop]]
[[Category: Reactive-site loop]]
[[Category: Substrate-binding region]]
[[Category: Substrate-binding region]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 03:17:22 2008''

Revision as of 00:17, 28 July 2008

Image:2gkv.png

Template:STRUCTURE 2gkv

Crystal structure of the SGPB:P14'-Ala32 OMTKY3-del(1-5) complex

Template:ABSTRACT PUBMED 17266986

About this Structure

2GKV is a Protein complex structure of sequences from Meleagris gallopavo and Streptomyces griseus. Full crystallographic information is available from OCA.

Reference

Structural insights into the non-additivity effects in the sequence-to-reactivity algorithm for serine peptidases and their inhibitors., Lee TW, Qasim MA, Laskowski M Jr, James MN, J Mol Biol. 2007 Mar 23;367(2):527-46. Epub 2007 Jan 9. PMID:17266986

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