Structure of PDB 4wq3 Chain A Binding Site BS05

Receptor Information
>4wq3 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 chain4wq3 Chain A Residue 305 [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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PDB4wq3 Conformationally restricted calpain inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		L104 I123 V127 R130 H131 F164 W168
Binding residue
(residue number reindexed from 1)		L9 I28 V32 R35 H36 F69 W73
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.10uM
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:4wq3, PDBe:4wq3, PDBj:4wq3
PDBsum4wq3
PubMed28757975
UniProtP04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)

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