Structure of PDB 4fea Chain A Binding Site BS01

Receptor Information
>4fea Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYQYNMNFEKLGKCIIINNKDKDAEALFKCFRSLGFDVIVYNDCSCAKMQ
DLLKKASEEDHTNAACFACILLSHVTPIKDLTAHFRGDRCKTLLEKPKLF
FIQACPVEADFLFAYSTVRGSWFVQALCSILEEHGKDLEIMQILTRVNDR
VARHIPCVVSMLTKELYFSQ
Ligand information
Ligand ID0TE
InChIInChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H-,14,15,17,18);1H;/q-2;;+4/p-2
InChIKeyYLWQIHKUHNHPEC-UHFFFAOYSA-L
SMILES
SoftwareSMILES
ACDLabs 12.01Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
CACTVS 3.370CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4
OpenEye OEToolkits 1.7.6CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4
CACTVS 3.370CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)S1)c4ccccn4
FormulaC13 H11 Cl Cu N4 S2
Namechloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
ChEMBL
DrugBank
ZINC
PDB chain4fea Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fea A class of allosteric caspase inhibitors identified by high-throughput screening.
Resolution3.79 Å
Binding residue
(original residue number in PDB)		V292 M294
Binding residue
(residue number reindexed from 1)		V159 M161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.47,Ki=0.34uM
Enzymatic activity
Catalytic site (original residue number in PDB) H144 C186
Catalytic site (residue number reindexed from 1) H74 C105
Enzyme Commision number 3.4.22.60: caspase-7.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4fea, PDBe:4fea, PDBj:4fea
PDBsum4fea
PubMed22795132
UniProtP55210|CASP7_HUMAN Caspase-7 (Gene Name=CASP7)

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