Structure of PDB 3r3w Chain A Binding Site BS01

Receptor Information
>3r3w Chain A (length=295) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPK
LAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVH
FALAGHNRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKI
YHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHYR
IAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGI
AAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSA
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 chain3r3w Chain A Residue 305 [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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PDB3r3w Mapping the reaction coordinates of enzymatic defluorination.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N110 R111 R114 H155 W185 Y219
Binding residue
(residue number reindexed from 1)		N107 R108 R111 H152 W182 Y216
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) F40 Q42 H109 N110 R111 D134 H155 Y219 H280
Catalytic site (residue number reindexed from 1) F37 Q39 H106 N107 R108 D131 H152 Y216 H275
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:3r3w, PDBe:3r3w, PDBj:3r3w
PDBsum3r3w
PubMed21510690
UniProtQ6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)

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