Structure of PDB 1b4u Chain D Binding Site BS02

Receptor Information
>1b4u 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 IDDHB
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc(O)c(O)c1
ACDLabs 10.04O=C(O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)O)O
FormulaC7 H6 O4
Name3,4-DIHYDROXYBENZOIC ACID
ChEMBLCHEMBL37537
DrugBankDB03946
ZINCZINC000000013246
PDB chain1b4u Chain D Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b4u 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)		P14 H61 H127 H195 E242 S269 N270 T271
Binding residue
(residue number reindexed from 1)		P13 H60 H126 H194 E241 S268 N269 T270
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1b4u, PDBe:1b4u, PDBj:1b4u
PDBsum1b4u
PubMed10467151
UniProtP22636|PCYB_SPHSK Protocatechuate 4,5-dioxygenase beta chain (Gene Name=ligB)

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