Structure of PDB 4phm Chain A Binding Site BS01

Receptor Information
>4phm 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 ID2UD
InChIInChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-2,4-5,13H,3H2,(H,14,15)
InChIKeyXFDKQHURWNNDLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C(=S)Cc1c[nH]c2ccc(Br)cc12
ACDLabs 12.01O=C(O)C(=S)Cc2c1cc(Br)ccc1nc2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c(c[nH]2)CC(=S)C(=O)O
FormulaC11 H8 Br N O2 S
Name3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
ChEMBL
DrugBank
ZINCZINC000098208292
PDB chain4phm 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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PDB4phm The structural basis of differential inhibition of human calpain by indole and phenyl alpha-mercaptoacrylic acids.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		V127 W168 K172 Q175
Binding residue
(residue number reindexed from 1)		V32 W73 K77 Q80
Annotation score1
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:4phm, PDBe:4phm, PDBj:4phm
PDBsum4phm
PubMed25086406
UniProtP04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)

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