Structure of PDB 4wq2 Chain A Binding Site BS01

Receptor Information
>4wq2 Chain A (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQFDTDRSGTICSSELP
GAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMFRAFKS
LDKDGTGQIQVNIQEWLQLTMYS
Ligand information
Ligand ID3SU
InChIInChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3-
InChIKeyBTHAZQKLFQMXOX-KMKOMSMNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12
ACDLabs 12.01O=C(O)C(\S)=C\c2c1ccc(Br)cc1nc2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)[nH]cc2/C=C(/C(=O)O)\S
CACTVS 3.385OC(=O)C(S)=Cc1c[nH]c2cc(Br)ccc12
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)[nH]cc2C=C(C(=O)O)S
FormulaC11 H8 Br N O2 S
Name(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
ChEMBLCHEMBL3221942
DrugBank
ZINCZINC000169325407
PDB chain4wq2 Chain A Residue 301 [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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PDB4wq2 Conformationally restricted calpain inhibitors.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		L124 V127 H131 Q175
Binding residue
(residue number reindexed from 1)		L29 V32 H36 Q80
Annotation score1
Binding affinityMOAD: ic50=0.5uM
PDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) F164 G187 I189
Catalytic site (residue number reindexed from 1) F69 G92 I94
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:4wq2, PDBe:4wq2, PDBj:4wq2
PDBsum4wq2
PubMed28757975
UniProtP04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)

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