Structure of PDB 6qkw Chain B Binding Site BS03

Receptor Information
>6qkw Chain B (length=297) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAP
KLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHV
HFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALK
IYHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHY
RIAFADPMRRHVMCEDFRAGAYADFEHDKIDVEAGNKIPVPMLALWGASG
IAQSAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFS
Ligand information
Ligand IDGOA
InChIInChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
InChIKeyAEMRFAOFKBGASW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CO
OpenEye OEToolkits 1.7.0C(C(=O)O)O
CACTVS 3.370OCC(O)=O
FormulaC2 H4 O3
NameGLYCOLIC ACID;
HYDROXYACETIC ACID;
HYDROXYETHANOIC ACID
ChEMBLCHEMBL252557
DrugBankDB03085
ZINCZINC000004658557
PDB chain6qkw Chain B Residue 403 [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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PDB6qkw Substrate-Based Allosteric Regulation of a Homodimeric Enzyme.
Resolution1.512 Å
Binding residue
(original residue number in PDB)		D110 R111 R114 W156
Binding residue
(residue number reindexed from 1)		D108 R109 R112 W154
Annotation score5
Enzymatic activity
Enzyme Commision number 3.8.1.3: haloacetate dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018785 haloacetate dehalogenase activity

View graph for
Molecular Function
External links
PDB RCSB:6qkw, PDBe:6qkw, PDBj:6qkw
PDBsum6qkw
PubMed31188575
UniProtQ6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)

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