Structure of PDB 2buu Chain A Binding Site BS01

Receptor Information
>2buu Chain A (length=202) Species: 62977 (Acinetobacter baylyi ADP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELKETPSQTGGPYVHIGLLPKQANIEVFEHNLDNNLVQDNTQGQRIRLEG
QVFDGLGLPLRDVLIEIWQADTNGVYPSQADTQGKQVDPNFLGWGRTGAD
FGTGFWSFNTIKPGAVPGRKGSTQAPHISLIIFARGINIGLHTRVYFDDE
AEANAKDPVLNSIEWATRRQTLVAKREERDGEVVYRFDIRIQGENETVFF
DI
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 chain2buu 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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PDB2buu Crystallographic Studies of Intradiol Dioxygenases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P15 Y16
Binding residue
(residue number reindexed from 1)		P12 Y13
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y79 V114 Q122 H125 S127
Catalytic site (residue number reindexed from 1) Y76 V116 Q124 H127 S129
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:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0042952 beta-ketoadipate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2buu, PDBe:2buu, PDBj:2buu
PDBsum2buu
PubMed
UniProtP20371|PCXA_ACIAD Protocatechuate 3,4-dioxygenase alpha chain (Gene Name=pcaG)

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