Structure of PDB 2buz Chain B Binding Site BS02

Receptor Information
>2buz Chain B (length=238) Species: 62977 (Acinetobacter baylyi ADP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIWGAYAQRNTEDHPPAYAPGYKTSVLRSPKNALISIAETLSEVTAPHFS
ADKFGPKDNDLILNYAKDGLPIGERVIVHGYVRDQFGRPVKNALVEVWQA
NASGRYRHPNDQYIGAMDPNFGGCGRMLTDDNGYYVFRTIKPGPYPWRNR
INEWRPAHIHFSLIADGWAQRLISQFYFEGDTLIDSCPILKTIPSEQQRR
ALIALEDKSNFIEADSRCYRFDITLRGRRATYFENDLT
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 chain2buz Chain B Residue 1542 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2buz Crystallographic Studies of Intradiol Dioxygenases
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y408 Y447 W449 R457 H462
Binding residue
(residue number reindexed from 1)		Y106 Y145 W147 R155 H160
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y408 Y447 R457 H460 H462
Catalytic site (residue number reindexed from 1) Y106 Y145 R155 H158 H160
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:0005515 protein 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
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Biological Process
External links
PDB RCSB:2buz, PDBe:2buz, PDBj:2buz
PDBsum2buz
PubMed
UniProtP20372|PCXB_ACIAD Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)

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