Structure of PDB 6qku Chain A Binding Site BS03

Receptor Information
>6qku Chain A (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 chain6qku Chain A 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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PDB6qku Substrate-Based Allosteric Regulation of a Homodimeric Enzyme.
Resolution1.511 Å
Binding residue
(original residue number in PDB)		D110 R111 R114
Binding residue
(residue number reindexed from 1)		D108 R109 R112
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:6qku, PDBe:6qku, PDBj:6qku
PDBsum6qku
PubMed31188575
UniProtQ6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)

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