Structure of PDB 4phk Chain B Binding Site BS01

Receptor Information

>4phk Chain B (length=173) Species: 9606 (Homo sapiens)

EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQFDTDRSGTICSSELP
GAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMFRAFKS
LDKDGTGQIQVNIQEWLQLTMYS

Ligand information

• Ligand ID: 2UB
• InChI: InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+
• InChIKey: VYZXSVKKNPHGGV-VMPITWQZSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C=C(C(=O)O)S)Cl
  CACTVS 3.385: OC(=O)C(S)=Cc1ccc(Cl)cc1
  OpenEye OEToolkits 1.9.2: c1cc(ccc1/C=C(\C(=O)O)/S)Cl
  CACTVS 3.385: OC(=O)\C(S)=C/c1ccc(Cl)cc1
  ACDLabs 12.01: Clc1ccc(\C=C(\S)C(=O)O)cc1
• Formula: C9 H7 Cl O2 S
• Name: (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
• ZINC: ZINC000100535442
• PDB chain: 4phk Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4phk The structural basis of differential inhibition of human calpain by indole and phenyl alpha-mercaptoacrylic acids.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): V127 H131 K172 Q175
• Binding residue (residue number reindexed from 1): V32 H36 K77 Q80
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F164 G187 I189
• Catalytic site (residue number reindexed from 1): F69 G92 I94

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding

External links

• PDB: RCSB:4phk, PDBe:4phk, PDBj:4phk
• PDBsum: 4phk
• PubMed: 25086406
• UniProt: P04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)