Structure of PDB 3pcg Chain M Binding Site BS02

Receptor Information
>3pcg Chain M (length=233) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPN
FSHLGFGAHDHDLLLNFGLPIGERIIVAGRVVDQYGKPVPNTLVEMWQAN
AGGRYRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPYPWRNGP
NDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEAVQQ
LIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFE
Ligand information
Ligand ID4HP
InChIInChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyXQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)O)O
ACDLabs 10.04O=C(O)Cc1ccc(O)cc1
FormulaC8 H8 O3
Name4-HYDROXYPHENYLACETATE
ChEMBLCHEMBL1772
DrugBank
ZINCZINC000000213065
PDB chain3pcg Chain M Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pcg Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y324 Y408 Y447 W449 R457 H462 I491
Binding residue
(residue number reindexed from 1)		Y24 Y105 Y144 W146 R154 H159 I188
Annotation score1
Binding affinityMOAD: Ki=5mM
PDBbind-CN: -logKd/Ki=2.30,Ki=5mM
Enzymatic activity
Catalytic site (original residue number in PDB) Y408 Y447 R457 H460 H462
Catalytic site (residue number reindexed from 1) Y105 Y144 R154 H157 H159
Enzyme Commision number 1.13.11.3: protocatechuate 3,4-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018578 protocatechuate 3,4-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0019619 3,4-dihydroxybenzoate catabolic process
GO:0042952 beta-ketoadipate pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3pcg, PDBe:3pcg, PDBj:3pcg
PDBsum3pcg
PubMed9254599
UniProtP00437|PCXB_PSEPU Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)

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