Structure of PDB 1bou Chain D Binding Site BS01

Receptor Information
>1bou Chain D (length=298) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVTTGITSSHIPALGAAIQTGTSDNDYWGPVFKGYQPIRDWIKQPGNMP
DVVILVYNDHASAFDMNIIPTFAIGCAETFKPADEGWGPRPVPDVKGHPD
LAWHIAQSLILDEFDMTIMNQMDVDHGCTVPLSMIFGEPEEWPCKVIPFP
VNVVTYPPPSGKRCFALGDSIRAAVESFPEDLNVHVWGTGGMSHQLQGPR
AGLINKEFDLNFIDKLISDPEELSKMPHIQYLRESGSEGVELVMWLIMRG
ALPEKVRDLYTFYHIPASNTALGAMILQPEETAGTPLEPRKVMSGHSL
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain1bou Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bou Crystal structure of an aromatic ring opening dioxygenase LigAB, a protocatechuate 4,5-dioxygenase, under aerobic conditions.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H12 N59 H61 E242
Binding residue
(residue number reindexed from 1)		H11 N58 H60 E241
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H12 H61 H195 E242
Catalytic site (residue number reindexed from 1) H11 H60 H194 E241
Enzyme Commision number 1.13.11.8: protocatechuate 4,5-dioxygenase.
Gene Ontology
Molecular Function
GO:0008198 ferrous iron binding
GO:0016491 oxidoreductase activity
GO:0018579 protocatechuate 4,5-dioxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1bou, PDBe:1bou, PDBj:1bou
PDBsum1bou
PubMed10467151
UniProtP22636|PCYB_SPHSK Protocatechuate 4,5-dioxygenase beta chain (Gene Name=ligB)

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