Structure of PDB 3lxv Chain O Binding Site BS03

Receptor Information
>3lxv Chain O (length=238) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPN
FSHLGFGAHDHDLLLNFNNGGLPIGERIIVAGRVVDQYGKPVPNTLVEMW
QANAGGRYRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPHPWR
NGPNDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEA
VQQLIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFENC
Ligand information
Ligand ID4NC
InChIInChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKeyXJNPNXSISMKQEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])O)O
FormulaC6 H5 N O4
Name4-NITROCATECHOL
ChEMBLCHEMBL42423
DrugBankDB03407
ZINCZINC000034800312
PDB chain3lxv Chain O Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lxv Tyrosine 447 of Protocatechuate 3,4-Dioxygenase Controls Efficient Progress Through Catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y324 Y408 W449 R457 H460 H462 I491
Binding residue
(residue number reindexed from 1)		Y24 Y108 W149 R157 H160 H162 I191
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lxv, PDBe:3lxv, PDBj:3lxv
PDBsum3lxv
PubMed
UniProtP00437|PCXB_PSEPU Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)

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