Structure of PDB 1eoc Chain B Binding Site BS02
Receptor Information
>1eoc Chain B (length=238) Species:
62977
(Acinetobacter baylyi ADP1) [
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IIWGAYAQRNTEDHPPAYAPGYKTSVLRSPKNALISIAETLSEVTAPHFS
ADKFGPKDNDLILNYAKDGLPIGERVIVHGYVRDQFGRPVKNALVEVWQA
NASGRYRHPNDQYIGAMDPNFGGCGRMLTDDNGYYVFRTIKPGPYPWRNR
INEWRPAHIHFSLIADGWAQRLISQFYFEGDTLIDSCPILKTIPSEQQRR
ALIALEDKSNFIEADSRCYRFDITLRGRRATYFENDLT
Ligand information
Ligand ID
4NC
InChI
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKey
XJNPNXSISMKQEX-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Oc1ccc(cc1O)[N+]([O-])=O
ACDLabs 10.04
[O-][N+](=O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0
c1cc(c(cc1[N+](=O)[O-])O)O
Formula
C6 H5 N O4
Name
4-NITROCATECHOL
ChEMBL
CHEMBL42423
DrugBank
DB03407
ZINC
ZINC000034800312
PDB chain
1eoc Chain B Residue 999 [
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Receptor-Ligand Complex Structure
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PDB
1eoc
Structure of Acinetobacter strain ADP1 protocatechuate 3, 4-dioxygenase at 2.2 A resolution: implications for the mechanism of an intradiol dioxygenase.
Resolution
2.25 Å
Binding residue
(original residue number in PDB)
Y324 Y408 W449 R457 H460 H462 I491
Binding residue
(residue number reindexed from 1)
Y22 Y106 W147 R155 H158 H160 I189
Annotation score
1
Binding affinity
MOAD
: Ki=0.9uM
PDBbind-CN
: -logKd/Ki=6.05,Ki=0.9uM
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
View graph for
Biological Process
External links
PDB
RCSB:1eoc
,
PDBe:1eoc
,
PDBj:1eoc
PDBsum
1eoc
PubMed
10891075
UniProt
P20372
|PCXB_ACIAD Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)
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