Structure of PDB 3r3z Chain B Binding Site BS01

Receptor Information
>3r3z Chain B (length=295) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMPDLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWH
RVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQ
LGHVHFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRA
YALKIYHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRA
VEHYRIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALW
GASPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSAA
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 chain3r3z Chain B 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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PDB3r3z Mapping the reaction coordinates of enzymatic defluorination.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D110 R111 R114 W156 Y219
Binding residue
(residue number reindexed from 1)		D112 R113 R116 W158 Y221
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F40 Q42 H109 D110 R111 D134 H155 Y219 H280
Catalytic site (residue number reindexed from 1) F42 Q44 H111 D112 R113 D136 H157 Y221 H274
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:3r3z, PDBe:3r3z, PDBj:3r3z
PDBsum3r3z
PubMed21510690
UniProtQ6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)

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