Structure of PDB 1the Chain A Binding Site BS01

Receptor Information
>1the Chain A (length=253) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPESFDAREQWSNCPTIAQIRDQGSCGSCWAFGAVEAMSDRICIHTNGRV
NVEVSAEDLLTCCGIQCGDGCNGGYPSGAWNFWTRKGLVSGGVYNSHIGC
LPYTIPPCEHHVNGARPPCTGEGDTPKCNKMCEAGYSTSYKEDKHYGYTS
YSVSDSEKEIMAEIYKNGPVEGAFTVFSDFLTYKSGVYKHEAGDVMGGHA
IRILGWGIENGVPYWLVANSWNADWGDNGFFKILRGENHCGIESEIVAGI
PRT
Ligand information
Ligand ID0E6
InChIInChI=1S/C25H32ClN5O5/c26-14-22(32)21(17-35-15-18-8-3-1-4-9-18)30-23(33)20(12-7-13-29-24(27)28)31-25(34)36-16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,30,33)(H,31,34)(H4,27,28,29)/p+1/t20-,21-/m0/s1
InChIKeyZCPUCLRLZWEDRC-SFTDATJTSA-O
SMILES
SoftwareSMILES
CACTVS 3.385NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)COC[C@@H](C(=O)CCl)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2
CACTVS 3.385NC(=[NH2+])NCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](COCc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)COCC(C(=O)CCl)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CCl)COCc2ccccc2)CCCNC(=[NH2+])\\N
FormulaC25 H33 Cl N5 O5
Nameamino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium;
benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone
ChEMBL
DrugBank
ZINC
PDB chain1the Chain A Residue 901 [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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PDB1the Crystal structures of recombinant rat cathepsin B and a cathepsin B-inhibitor complex. Implications for structure-based inhibitor design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G27 C29 G73 G74 Y75 V176 G198 E245
Binding residue
(residue number reindexed from 1)		G27 C29 G73 G74 Y75 V176 G198 E245
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q23 C29 H199 N219
Catalytic site (residue number reindexed from 1) Q23 C29 H199 N219
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:1the, PDBe:1the, PDBj:1the
PDBsum1the
PubMed7890671
UniProtP00787|CATB_RAT Cathepsin B (Gene Name=Ctsb)

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