Structure of PDB 2rhw Chain A Binding Site BS01

Receptor Information
>2rhw Chain A (length=283) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYY
RNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDI
DRAHLVGNAMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGI
KLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKN
FLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNID
DARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA
Ligand information
Ligand IDC0E
InChIInChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-
InChIKeyCPZFGNOKCMJZFO-BTHQEHEQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1ccc(F)cc1)\C=CC(/F)=C(/O)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F
CACTVS 3.341OC(=O)C(O)=C(F)C=CC(=O)c1ccc(F)cc1
CACTVS 3.341OC(=O)\C(O)=C(\F)/C=C/C(=O)c1ccc(F)cc1
FormulaC12 H8 F2 O4
Name3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
ChEMBL
DrugBankDB07510
ZINCZINC000058631354
PDB chain2rhw Chain A Residue 288 [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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PDB2rhw The Molecular Basis for Inhibition of BphD, a C-C Bond Hydrolase Involved in Polychlorinated Biphenyls Degradation: LARGE 3-SUBSTITUENTS PREVENT TAUTOMERIZATION.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		G41 G42 G43 A112 M113 G138 I153 F175 L213 F239 V240 H265
Binding residue
(residue number reindexed from 1)		G38 G39 G40 A109 M110 G135 I150 F172 L210 F236 V237 H262
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G42 G43 G45 N111 A112 M113 R190 D237 H265 W266
Catalytic site (residue number reindexed from 1) G39 G40 G42 N108 A109 M110 R187 D234 H262 W263
Enzyme Commision number 3.7.1.8: 2,6-dioxo-6-phenylhexa-3-enoate hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0016823 hydrolase activity, acting on acid carbon-carbon bonds, in ketonic substances
GO:0018771 2-hydroxy-6-oxonona-2,4-dienedioate hydrolase activity
GO:0018774 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity
Biological Process
GO:0009056 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2rhw, PDBe:2rhw, PDBj:2rhw
PDBsum2rhw
PubMed17932031
UniProtP47229|BPHD_PARXL 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase (Gene Name=bphD)

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