Structure of PDB 2puj Chain A Binding Site BS01

Receptor Information
>2puj 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
DARLHVFSKCGAWAQWEHADEFNRLVIDFLRHA
Ligand information
Ligand IDHPZ
InChIInChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+
InChIKeyRDRDHXDYMGUCKE-VCABWLAWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)\C=C\C=C(/C(=O)O)\O
CACTVS 3.341OC(=O)C(O)=CC=CC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O
CACTVS 3.341OC(=O)C(\O)=C/C=C/C(=O)c1ccccc1
ACDLabs 10.04O=C(\C=C\C=C(\O)C(=O)O)c1ccccc1
FormulaC12 H10 O4
Name(2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
ChEMBL
DrugBankDB07915
ZINCZINC000100036081
PDB chain2puj Chain A Residue 289 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2puj The Tautomeric Half-reaction of BphD, a C-C Bond Hydrolase: KINETIC AND STRUCTURAL EVIDENCE SUPPORTING A KEY ROLE FOR HISTIDINE 265 OF THE CATALYTIC TRIAD.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		G41 G42 G43 A112 M113 G138 I153 L156 F175 R190 V240
Binding residue
(residue number reindexed from 1)		G38 G39 G40 A109 M110 G135 I150 L153 F172 R187 V237
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G42 G43 G45 N111 A112 M113 R190 D237 A265 W266
Catalytic site (residue number reindexed from 1) G39 G40 G42 N108 A109 M110 R187 D234 A262 W263
Enzyme Commision number 3.7.1.8: 2,6-dioxo-6-phenylhexa-3-enoate hydrolase.
Gene Ontology
Molecular Function
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:2puj, PDBe:2puj, PDBj:2puj
PDBsum2puj
PubMed17442675
UniProtP47229|BPHD_PARXL 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase (Gene Name=bphD)

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