Structure of PDB 8hen Chain A Binding Site BS01

Receptor Information
>8hen Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAH
VSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVG
CRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYN
SYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGH
AIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAG
IPRTD
Ligand information
Ligand IDL4F
InChIInChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
InChIKeyGRAYNEZFLQHYCO-JSXFGMRASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)CCOC(=O)c5ccc(cc5)NC(=N)N
CACTVS 3.385NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CCS(=O)(=O)c5ccccc5
CACTVS 3.385NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
FormulaC41 H49 N7 O6 S
Name2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
ChEMBL
DrugBank
ZINC
PDB chain8hen Chain A Residue 304 [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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PDB8hen Crystal structure of CTSB in complex with 212-148
Resolution1.95 Å
Binding residue
(original residue number in PDB)		C29 N72 G73 G74 Y75 G121 G198 H199 W221
Binding residue
(residue number reindexed from 1)		C30 N73 G74 G75 Y76 G122 G199 H200 W222
Annotation score1
Enzymatic activity
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:8hen, PDBe:8hen, PDBj:8hen
PDBsum8hen
PubMed37990007
UniProtP07858|CATB_HUMAN Cathepsin B (Gene Name=CTSB)

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