Template:STRUCTURE 2cmy

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{{StructureD
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{{Structure
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|PDB= {{{PDB}}}|SCENE={{{SCENE}}}|SIZE={{{SIZE|350}}}|CAPTION={{{CAPTION|2cmy, resolution 2.25&Aring; (<scene name='initialview01'>initial scene</scene>)}}}
+
|PDB= {{{PDB}}}|SCENE={{{SCENE|}}}|SIZE={{{SIZE|350}}}|CAPTION={{{CAPTION|[[2cmy]], [[Resolution|resolution]] 2.25&Aring; (<scene name='initialview01'>default scene</scene>)}}}
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|SITE= <scene name='pdbsite=CAT:Gol+Binding+Site+For+Chain+A'>CAT</scene>
+
|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>
|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>
|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] </span>
|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] </span>
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|DOMAIN=<span class='plainlinks'>[http://www.ncbi.nlm.nih.gov/Structure/cdd/cddsrv.cgi?uid=cd00190 Tryp_SPc]</span>
 
|RELATEDENTRY=[[1aq7|1aq7]], [[1auj|1auj]], [[1az8|1az8]], [[1bju|1bju]], [[1bjv|1bjv]], [[1btp|1btp]], [[1btw|1btw]], [[1btx|1btx]], [[1bty|1bty]], [[1btz|1btz]], [[1c1n|1c1n]], [[1c1o|1c1o]], [[1c1p|1c1p]], [[1c1q|1c1q]], [[1c1r|1c1r]], [[1c1s|1c1s]], [[1c1t|1c1t]], [[1c2d|1c2d]], [[1c2e|1c2e]], [[1c2f|1c2f]], [[1c2g|1c2g]], [[1c2h|1c2h]], [[1c2i|1c2i]], [[1c2j|1c2j]], [[1c2k|1c2k]], [[1c2l|1c2l]], [[1c2m|1c2m]], [[1c5p|1c5p]], [[1c5q|1c5q]], [[1c5r|1c5r]], [[1c5s|1c5s]], [[1c5t|1c5t]], [[1c5u|1c5u]], [[1c5v|1c5v]], [[1c9t|1c9t]], [[1ce5|1ce5]], [[1cu7|1cu7]], [[1cu8|1cu8]], [[1cu9|1cu9]], [[1d6r|1d6r]], [[1eb2|1eb2]], [[1ejm|1ejm]], [[1ezx|1ezx]], [[1f0t|1f0t]], [[1f0u|1f0u]], [[1f2s|1f2s]], [[1g36|1g36]], [[1g3b|1g3b]], [[1g3c|1g3c]], [[1g3d|1g3d]], [[1g3e|1g3e]], [[1g9i|1g9i]], [[1gbt|1gbt]], [[1ghz|1ghz]], [[1gi0|1gi0]], [[1gi1|1gi1]], [[1gi2|1gi2]], [[1gi3|1gi3]], [[1gi4|1gi4]], [[1gi5|1gi5]], [[1gi6|1gi6]], [[1gj6|1gj6]], [[1hj9|1hj9]], [[1j8a|1j8a]], [[1jir|1jir]], [[1jrs|1jrs]], [[1jrt|1jrt]], [[1k1i|1k1i]], [[1k1j|1k1j]], [[1k1l|1k1l]], [[1k1m|1k1m]], [[1k1n|1k1n]], [[1k1o|1k1o]], [[1k1p|1k1p]], [[1lqe|1lqe]], [[1max|1max]], [[1may|1may]], [[1mts|1mts]], [[1mtu|1mtu]], [[1mtv|1mtv]], [[1mtw|1mtw]], [[1n6x|1n6x]], [[1n6y|1n6y]], [[1nc6|1nc6]], [[1ntp|1ntp]], [[1o2h|1o2h]], [[1o2i|1o2i]], [[1o2j|1o2j]], [[1o2k|1o2k]], [[1o2l|1o2l]], [[1o2m|1o2m]], [[1o2n|1o2n]], [[1o2o|1o2o]], [[1o2p|1o2p]], [[1o2q|1o2q]], [[1o2r|1o2r]], [[1o2s|1o2s]], [[1o2t|1o2t]], [[1o2u|1o2u]], [[1o2v|1o2v]], [[1o2w|1o2w]], [[1o2x|1o2x]], [[1o2y|1o2y]], [[1o2z|1o2z]], [[1o30|1o30]], [[1o31|1o31]], [[1o32|1o32]], [[1o33|1o33]], [[1o34|1o34]], [[1o35|1o35]], [[1o36|1o36]], [[1o37|1o37]], [[1o38|1o38]], [[1o39|1o39]], [[1o3a|1o3a]], [[1o3b|1o3b]], [[1o3c|1o3c]], [[1o3d|1o3d]], [[1o3e|1o3e]], [[1o3f|1o3f]], [[1o3g|1o3g]], [[1o3h|1o3h]], [[1o3i|1o3i]], [[1o3j|1o3j]], [[1o3k|1o3k]], [[1o3l|1o3l]], [[1o3m|1o3m]], [[1o3n|1o3n]], [[1o3o|1o3o]], [[1oph|1oph]], [[1ox1|1ox1]], [[1oyq|1oyq]], [[1p2i|1p2i]], [[1p2j|1p2j]], [[1p2k|1p2k]], [[1ppc|1ppc]], [[1ppe|1ppe]], [[1pph|1pph]], [[1qa0|1qa0]], [[1qb1|1qb1]], [[1qb6|1qb6]], [[1qb9|1qb9]], [[1qbn|1qbn]], [[1qbo|1qbo]], [[1qcp|1qcp]], [[1ql7|1ql7]], [[1ql8|1ql8]], [[1rxp|1rxp]], [[1s0q|1s0q]], [[1s0r|1s0r]], [[1sbw|1sbw]], [[1sfi|1sfi]], [[1smf|1smf]], [[1tab|1tab]], [[1taw|1taw]], [[1tgb|1tgb]], [[1tgc|1tgc]], [[1tgn|1tgn]], [[1tgs|1tgs]], [[1tgt|1tgt]], [[1tio|1tio]], [[1tld|1tld]], [[1tng|1tng]], [[1tnh|1tnh]], [[1tni|1tni]], [[1tnj|1tnj]], [[1tnk|1tnk]], [[1tnl|1tnl]], [[1tpa|1tpa]], [[1tpo|1tpo]], [[1tpp|1tpp]], [[1tps|1tps]], [[1tx7|1tx7]], [[1tx8|1tx8]], [[1tyn|1tyn]], [[1utn|1utn]], [[1uto|1uto]], [[1utp|1utp]], [[1utq|1utq]], [[1v2j|1v2j]], [[1v2k|1v2k]], [[1v2l|1v2l]], [[1v2m|1v2m]], [[1v2n|1v2n]], [[1v2o|1v2o]], [[1v2p|1v2p]], [[1v2q|1v2q]], [[1v2r|1v2r]], [[1v2s|1v2s]], [[1v2t|1v2t]], [[1v2u|1v2u]], [[1v2v|1v2v]], [[1v2w|1v2w]], [[1xuf|1xuf]], [[1xug|1xug]], [[1xuh|1xuh]], [[1xui|1xui]], [[1xuj|1xuj]], [[1xuk|1xuk]], [[1y3u|1y3u]], [[1y3v|1y3v]], [[1y3w|1y3w]], [[1y3x|1y3x]], [[1y3y|1y3y]], [[1y59|1y59]], [[1y5a|1y5a]], [[1y5b|1y5b]], [[1y5u|1y5u]], [[1yp9|1yp9]], [[1yyy|1yyy]], [[1zr0|1zr0]], [[1zzz|1zzz]], [[2a7h|2a7h]], [[2ayw|2ayw]], [[2blv|2blv]], [[2blw|2blw]], [[2btc|2btc]], [[2by5|2by5]], [[2by6|2by6]], [[2by7|2by7]], [[2by8|2by8]], [[2by9|2by9]], [[2bya|2bya]], [[2bza|2bza]], [[2fi3|2fi3]], [[2fi4|2fi4]], [[2fi5|2fi5]], [[2ftl|2ftl]], [[2ftm|2ftm]], [[2fx4|2fx4]], [[2fx6|2fx6]], [[2ptc|2ptc]], [[2ptn|2ptn]], [[2tga|2tga]], [[2tgd|2tgd]], [[2tgp|2tgp]], [[2tgt|2tgt]], [[2tio|2tio]], [[2tld|2tld]], [[2tpi|2tpi]], [[3btd|3btd]], [[3bte|3bte]], [[3btf|3btf]], [[3btg|3btg]], [[3bth|3bth]], [[3btk|3btk]], [[3btm|3btm]], [[3btq|3btq]], [[3btt|3btt]], [[3btw|3btw]], [[3ptb|3ptb]], [[3ptn|3ptn]], [[3tpi|3tpi]], [[4tpi|4tpi]], [[5ptp|5ptp]]
|RELATEDENTRY=[[1aq7|1aq7]], [[1auj|1auj]], [[1az8|1az8]], [[1bju|1bju]], [[1bjv|1bjv]], [[1btp|1btp]], [[1btw|1btw]], [[1btx|1btx]], [[1bty|1bty]], [[1btz|1btz]], [[1c1n|1c1n]], [[1c1o|1c1o]], [[1c1p|1c1p]], [[1c1q|1c1q]], [[1c1r|1c1r]], [[1c1s|1c1s]], [[1c1t|1c1t]], [[1c2d|1c2d]], [[1c2e|1c2e]], [[1c2f|1c2f]], [[1c2g|1c2g]], [[1c2h|1c2h]], [[1c2i|1c2i]], [[1c2j|1c2j]], [[1c2k|1c2k]], [[1c2l|1c2l]], [[1c2m|1c2m]], [[1c5p|1c5p]], [[1c5q|1c5q]], [[1c5r|1c5r]], [[1c5s|1c5s]], [[1c5t|1c5t]], [[1c5u|1c5u]], [[1c5v|1c5v]], [[1c9t|1c9t]], [[1ce5|1ce5]], [[1cu7|1cu7]], [[1cu8|1cu8]], [[1cu9|1cu9]], [[1d6r|1d6r]], [[1eb2|1eb2]], [[1ejm|1ejm]], [[1ezx|1ezx]], [[1f0t|1f0t]], [[1f0u|1f0u]], [[1f2s|1f2s]], [[1g36|1g36]], [[1g3b|1g3b]], [[1g3c|1g3c]], [[1g3d|1g3d]], [[1g3e|1g3e]], [[1g9i|1g9i]], [[1gbt|1gbt]], [[1ghz|1ghz]], [[1gi0|1gi0]], [[1gi1|1gi1]], [[1gi2|1gi2]], [[1gi3|1gi3]], [[1gi4|1gi4]], [[1gi5|1gi5]], [[1gi6|1gi6]], [[1gj6|1gj6]], [[1hj9|1hj9]], [[1j8a|1j8a]], [[1jir|1jir]], [[1jrs|1jrs]], [[1jrt|1jrt]], [[1k1i|1k1i]], [[1k1j|1k1j]], [[1k1l|1k1l]], [[1k1m|1k1m]], [[1k1n|1k1n]], [[1k1o|1k1o]], [[1k1p|1k1p]], [[1lqe|1lqe]], [[1max|1max]], [[1may|1may]], [[1mts|1mts]], [[1mtu|1mtu]], [[1mtv|1mtv]], [[1mtw|1mtw]], [[1n6x|1n6x]], [[1n6y|1n6y]], [[1nc6|1nc6]], [[1ntp|1ntp]], [[1o2h|1o2h]], [[1o2i|1o2i]], [[1o2j|1o2j]], [[1o2k|1o2k]], [[1o2l|1o2l]], [[1o2m|1o2m]], [[1o2n|1o2n]], [[1o2o|1o2o]], [[1o2p|1o2p]], [[1o2q|1o2q]], [[1o2r|1o2r]], [[1o2s|1o2s]], [[1o2t|1o2t]], [[1o2u|1o2u]], [[1o2v|1o2v]], [[1o2w|1o2w]], [[1o2x|1o2x]], [[1o2y|1o2y]], [[1o2z|1o2z]], [[1o30|1o30]], [[1o31|1o31]], [[1o32|1o32]], [[1o33|1o33]], [[1o34|1o34]], [[1o35|1o35]], [[1o36|1o36]], [[1o37|1o37]], [[1o38|1o38]], [[1o39|1o39]], [[1o3a|1o3a]], [[1o3b|1o3b]], [[1o3c|1o3c]], [[1o3d|1o3d]], [[1o3e|1o3e]], [[1o3f|1o3f]], [[1o3g|1o3g]], [[1o3h|1o3h]], [[1o3i|1o3i]], [[1o3j|1o3j]], [[1o3k|1o3k]], [[1o3l|1o3l]], [[1o3m|1o3m]], [[1o3n|1o3n]], [[1o3o|1o3o]], [[1oph|1oph]], [[1ox1|1ox1]], [[1oyq|1oyq]], [[1p2i|1p2i]], [[1p2j|1p2j]], [[1p2k|1p2k]], [[1ppc|1ppc]], [[1ppe|1ppe]], [[1pph|1pph]], [[1qa0|1qa0]], [[1qb1|1qb1]], [[1qb6|1qb6]], [[1qb9|1qb9]], [[1qbn|1qbn]], [[1qbo|1qbo]], [[1qcp|1qcp]], [[1ql7|1ql7]], [[1ql8|1ql8]], [[1rxp|1rxp]], [[1s0q|1s0q]], [[1s0r|1s0r]], [[1sbw|1sbw]], [[1sfi|1sfi]], [[1smf|1smf]], [[1tab|1tab]], [[1taw|1taw]], [[1tgb|1tgb]], [[1tgc|1tgc]], [[1tgn|1tgn]], [[1tgs|1tgs]], [[1tgt|1tgt]], [[1tio|1tio]], [[1tld|1tld]], [[1tng|1tng]], [[1tnh|1tnh]], [[1tni|1tni]], [[1tnj|1tnj]], [[1tnk|1tnk]], [[1tnl|1tnl]], [[1tpa|1tpa]], [[1tpo|1tpo]], [[1tpp|1tpp]], [[1tps|1tps]], [[1tx7|1tx7]], [[1tx8|1tx8]], [[1tyn|1tyn]], [[1utn|1utn]], [[1uto|1uto]], [[1utp|1utp]], [[1utq|1utq]], [[1v2j|1v2j]], [[1v2k|1v2k]], [[1v2l|1v2l]], [[1v2m|1v2m]], [[1v2n|1v2n]], [[1v2o|1v2o]], [[1v2p|1v2p]], [[1v2q|1v2q]], [[1v2r|1v2r]], [[1v2s|1v2s]], [[1v2t|1v2t]], [[1v2u|1v2u]], [[1v2v|1v2v]], [[1v2w|1v2w]], [[1xuf|1xuf]], [[1xug|1xug]], [[1xuh|1xuh]], [[1xui|1xui]], [[1xuj|1xuj]], [[1xuk|1xuk]], [[1y3u|1y3u]], [[1y3v|1y3v]], [[1y3w|1y3w]], [[1y3x|1y3x]], [[1y3y|1y3y]], [[1y59|1y59]], [[1y5a|1y5a]], [[1y5b|1y5b]], [[1y5u|1y5u]], [[1yp9|1yp9]], [[1yyy|1yyy]], [[1zr0|1zr0]], [[1zzz|1zzz]], [[2a7h|2a7h]], [[2ayw|2ayw]], [[2blv|2blv]], [[2blw|2blw]], [[2btc|2btc]], [[2by5|2by5]], [[2by6|2by6]], [[2by7|2by7]], [[2by8|2by8]], [[2by9|2by9]], [[2bya|2bya]], [[2bza|2bza]], [[2fi3|2fi3]], [[2fi4|2fi4]], [[2fi5|2fi5]], [[2ftl|2ftl]], [[2ftm|2ftm]], [[2fx4|2fx4]], [[2fx6|2fx6]], [[2ptc|2ptc]], [[2ptn|2ptn]], [[2tga|2tga]], [[2tgd|2tgd]], [[2tgp|2tgp]], [[2tgt|2tgt]], [[2tio|2tio]], [[2tld|2tld]], [[2tpi|2tpi]], [[3btd|3btd]], [[3bte|3bte]], [[3btf|3btf]], [[3btg|3btg]], [[3bth|3bth]], [[3btk|3btk]], [[3btm|3btm]], [[3btq|3btq]], [[3btt|3btt]], [[3btw|3btw]], [[3ptb|3ptb]], [[3ptn|3ptn]], [[3tpi|3tpi]], [[4tpi|4tpi]], [[5ptp|5ptp]]
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2cmy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2cmy OCA], [http://www.ebi.ac.uk/pdbsum/2cmy PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2cmy RCSB]</span>
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2cmy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2cmy OCA], [http://www.ebi.ac.uk/pdbsum/2cmy PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2cmy RCSB]</span>
Line 10: Line 8:
|PROCESS={{GO|id=GO:0007586 | text = digestion}}{{GO|id=GO:0006508 | text = proteolysis}}
|PROCESS={{GO|id=GO:0007586 | text = digestion}}{{GO|id=GO:0006508 | text = proteolysis}}
|SARESOURCES=<span class='plainlinks'>InterPro : [http://www.ebi.ac.uk/interpro/ISearch?query=IPR009003 Ipr009003], [http://www.ebi.ac.uk/interpro/ISearch?query=IPR001314 Ipr001314], [http://www.ebi.ac.uk/interpro/ISearch?query=IPR001254 Ipr001254]<br>Pfam : [http://pfam.sanger.ac.uk/family?acc=PF00089 PF00089]<br>UniProt : [http://ca.expasy.org/cgi-bin/niceprot.pl?P00760 P00760]</span>
|SARESOURCES=<span class='plainlinks'>InterPro : [http://www.ebi.ac.uk/interpro/ISearch?query=IPR009003 Ipr009003], [http://www.ebi.ac.uk/interpro/ISearch?query=IPR001314 Ipr001314], [http://www.ebi.ac.uk/interpro/ISearch?query=IPR001254 Ipr001254]<br>Pfam : [http://pfam.sanger.ac.uk/family?acc=PF00089 PF00089]<br>UniProt : [http://ca.expasy.org/cgi-bin/niceprot.pl?P00760 P00760]</span>
 +
|uPDB=2CMY|CONSURF={{!}}-
 +
{{!}} colspan="2" style="background-color:#bac9f7;color:#040d44;vertical-align:top;text-align:left;" {{!}} [[Image:Consurf_key_small.gif|center]]
 +
{{!}}-{{!}} style="background-color:#bac9f7;color:#040d44;vertical-align:top;text-align:left;"
 +
{{!}} '''Toggle Conservation Colors:'''
 +
{{!}} align="left" style="background-color:#acfaac;border-top:2px solid #dddddd; border-right:2px solid #dddddd" {{!}}
 +
Rows = identical sequences:
 +
<jmol>
 +
<jmolButton>
 +
<script></script>
 +
<text>A [x]</text>
 +
<name>jmb_2cmy_A</name>
 +
<title>toggle chain A</title>
 +
<jsscript>ConsurfChainButton(elementClicked)</jsscript>
 +
<appendtargetsuffixtoid>true</appendtargetsuffixtoid>
 +
</jmolButton>
 +
</jmol>
 +
 +
<jmol>
 +
<jmolButton>
 +
<script></script>
 +
<text>B [x]</text>
 +
<name>jmb_2cmy_B</name>
 +
<title>toggle chain B</title>
 +
<jsscript>ConsurfChainButton(elementClicked)</jsscript>
 +
<appendtargetsuffixtoid>true</appendtargetsuffixtoid>
 +
</jmolButton>
 +
</jmol>
 +
}}
}}

Current revision

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2cmy, resolution 2.25Å ()
Ligands: , ,
Activity: Trypsin, with EC number 3.4.21.4
Related: 1aq7, 1auj, 1az8, 1bju, 1bjv, 1btp, 1btw, 1btx, 1bty, 1btz, 1c1n, 1c1o, 1c1p, 1c1q, 1c1r, 1c1s, 1c1t, 1c2d, 1c2e, 1c2f, 1c2g, 1c2h, 1c2i, 1c2j, 1c2k, 1c2l, 1c2m, 1c5p, 1c5q, 1c5r, 1c5s, 1c5t, 1c5u, 1c5v, 1c9t, 1ce5, 1cu7, 1cu8, 1cu9, 1d6r, 1eb2, 1ejm, 1ezx, 1f0t, 1f0u, 1f2s, 1g36, 1g3b, 1g3c, 1g3d, 1g3e, 1g9i, 1gbt, 1ghz, 1gi0, 1gi1, 1gi2, 1gi3, 1gi4, 1gi5, 1gi6, 1gj6, 1hj9, 1j8a, 1jir, 1jrs, 1jrt, 1k1i, 1k1j, 1k1l, 1k1m, 1k1n, 1k1o, 1k1p, 1lqe, 1max, 1may, 1mts, 1mtu, 1mtv, 1mtw, 1n6x, 1n6y, 1nc6, 1ntp, 1o2h, 1o2i, 1o2j, 1o2k, 1o2l, 1o2m, 1o2n, 1o2o, 1o2p, 1o2q, 1o2r, 1o2s, 1o2t, 1o2u, 1o2v, 1o2w, 1o2x, 1o2y, 1o2z, 1o30, 1o31, 1o32, 1o33, 1o34, 1o35, 1o36, 1o37, 1o38, 1o39, 1o3a, 1o3b, 1o3c, 1o3d, 1o3e, 1o3f, 1o3g, 1o3h, 1o3i, 1o3j, 1o3k, 1o3l, 1o3m, 1o3n, 1o3o, 1oph, 1ox1, 1oyq, 1p2i, 1p2j, 1p2k, 1ppc, 1ppe, 1pph, 1qa0, 1qb1, 1qb6, 1qb9, 1qbn, 1qbo, 1qcp, 1ql7, 1ql8, 1rxp, 1s0q, 1s0r, 1sbw, 1sfi, 1smf, 1tab, 1taw, 1tgb, 1tgc, 1tgn, 1tgs, 1tgt, 1tio, 1tld, 1tng, 1tnh, 1tni, 1tnj, 1tnk, 1tnl, 1tpa, 1tpo, 1tpp, 1tps, 1tx7, 1tx8, 1tyn, 1utn, 1uto, 1utp, 1utq, 1v2j, 1v2k, 1v2l, 1v2m, 1v2n, 1v2o, 1v2p, 1v2q, 1v2r, 1v2s, 1v2t, 1v2u, 1v2v, 1v2w, 1xuf, 1xug, 1xuh, 1xui, 1xuj, 1xuk, 1y3u, 1y3v, 1y3w, 1y3x, 1y3y, 1y59, 1y5a, 1y5b, 1y5u, 1yp9, 1yyy, 1zr0, 1zzz, 2a7h, 2ayw, 2blv, 2blw, 2btc, 2by5, 2by6, 2by7, 2by8, 2by9, 2bya, 2bza, 2fi3, 2fi4, 2fi5, 2ftl, 2ftm, 2fx4, 2fx6, 2ptc, 2ptn, 2tga, 2tgd, 2tgp, 2tgt, 2tio, 2tld, 2tpi, 3btd, 3bte, 3btf, 3btg, 3bth, 3btk, 3btm, 3btq, 3btt, 3btw, 3ptb, 3ptn, 3tpi, 4tpi, 5ptp
Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml


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