Structure of PDB 6qku Chain A Binding Site BS01

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 IDR3W
InChIInChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKeyFOCAUTSVDIKZOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01ClCC(=O)O
OpenEye OEToolkits 1.7.0C(C(=O)O)Cl
CACTVS 3.370OC(=O)CCl
FormulaC2 H3 Cl O2
Namechloroacetic acid
ChEMBLCHEMBL14090
DrugBank
ZINCZINC000003860254
PDB chain6qku Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qku Substrate-Based Allosteric Regulation of a Homodimeric Enzyme.
Resolution1.511 Å
Binding residue
(original residue number in PDB)		Y141 K152 W185 G252 I253 H280
Binding residue
(residue number reindexed from 1)		Y139 K150 W183 G250 I251 H278
Annotation score2
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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