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Structure of PDB 2dcc Chain A Binding Site BS01

Receptor Information
>2dcc Chain A (length=251) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNVNV
EVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRP
YSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYS
VANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIR
ILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCGIESEIVAGMPC
T
Ligand information
Ligand ID77B
InChIInChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1
InChIKeyNFVQITLYIOBLMG-WIGBTLJFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C4OC4C(=O)NCc3ccccc3
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)N1CCCC1C(=O)OCc2ccccc2)NC(=O)C3C(O3)C(=O)NCc4ccccc4
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc2ccccc2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCc4ccccc4
CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3CCC[CH]3C(=O)OCc4ccccc4
FormulaC29 H35 N3 O6
NameBENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE;
CA077;
N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER
ChEMBL
DrugBank
ZINCZINC000014961499
PDB chain2dcc Chain A Residue 770 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2dcc Quantitative estimation of each active subsite of cathepsin B for the inhibitory activity, based on the inhibitory activitybinding mode relationship of a series of epoxysuccinyl inhibitors by X-ray crystal structure analyses of the complexes
Resolution1.93 Å
Binding residue
(original residue number in PDB)		Q23 C26 G27 C29 W30 G73 G74 F75 G198 H199
Binding residue
(residue number reindexed from 1)		Q23 C26 G27 C29 W30 G71 G72 F73 G196 H197
Annotation score1
Binding affinityBindingDB: IC50=46000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q23 C29 H199 N219
Catalytic site (residue number reindexed from 1) Q23 C29 H197 N217
Enzyme Commision number 3.4.22.1: cathepsin B.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2dcc, PDBe:2dcc, PDBj:2dcc
PDBsum2dcc
PubMed
UniProtP07688|CATB_BOVIN Cathepsin B (Gene Name=CTSB)

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