Structure of PDB 3b12 Chain B Binding Site BS01

Receptor Information
>3b12 Chain B (length=294) Species: 36773 (Burkholderia sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFEGFERRLVDVGDVTINCVVGGSGPALLLLHGFPQNLHMWARVAPLLAN
EYTVVCADLRGYGGSSKPVGAPDHANYSFRAMASDQRELMRTLGFERFHL
VGHARGGRTGHRMALDHPDSVLSLAVLDIIPTYVMFEEVDRFVARAYWHW
YFLQQPAPYPEKVIGADPDTFYEGCLFGWGATGADGFDPEQLEEYRKQWR
DPAAIHGSCCDYRAGGTIDFELDHGDLGRQVQCPALVFSGSAGLMHSLFE
MQVVWAPRLANMRFASLPGGHFFVDRFPDDTARILREFLSDARS
Ligand information
Ligand IDFAH
InChIInChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKeyQEWYKACRFQMRMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CF
OpenEye OEToolkits 1.7.0C(C(=O)O)F
ACDLabs 12.01FCC(=O)O
FormulaC2 H3 F O2
Namefluoroacetic acid
ChEMBLCHEMBL509273
DrugBank
ZINCZINC000004658594
PDB chain3b12 Chain B Residue 501 [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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PDB3b12 Substrate specificity of fluoroacetate dehalogenase: an insight from crystallographic analysis, fluorescence spectroscopy, and theoretical computations
Resolution1.2 Å
Binding residue
(original residue number in PDB)		A104 R105 R108 W150 Y212 H271
Binding residue
(residue number reindexed from 1)		A104 R105 R108 W150 Y212 H271
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) F34 N37 H103 A104 R105 H149 Y212 G243 H271
Catalytic site (residue number reindexed from 1) F34 N37 H103 A104 R105 H149 Y212 G243 H271
Enzyme Commision number 3.8.1.3: haloacetate dehalogenase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0018785 haloacetate dehalogenase activity

View graph for
Molecular Function
External links
PDB RCSB:3b12, PDBe:3b12, PDBj:3b12
PDBsum3b12
PubMed22674735
UniProtQ1JU72|DEHA_BURSP Fluoroacetate dehalogenase (Gene Name=fac-dex)

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