Structure of PDB 4fag Chain A Binding Site BS02

Receptor Information
>4fag Chain A (length=362) Species: 93369 (Pseudaminobacter salicylatoxidans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAV
PHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMYA
GIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTP
GWCFHGHMNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFS
RGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPA
TVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQV
FEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIME
ALSFMRTKIEGQ
Ligand information
Ligand IDGTQ
InChIInChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKeyWXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(O)c1cc(O)ccc1O
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)C(=O)O)O
CACTVS 3.352OC(=O)c1cc(O)ccc1O
FormulaC7 H6 O4
Name2,5-dihydroxybenzoic acid
ChEMBLCHEMBL1461
DrugBank
ZINCZINC000000001507
PDB chain4fag Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fag The generation of a 1-hydroxy-2-naphthoate 1,2-dioxygenase by single point mutations of salicylate 1,2-dioxygenase - Rational design of mutants and the crystal structures of the A85H and W104Y variants.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R83 Y104 H119 H121 R127 H160 D174 L176
Binding residue
(residue number reindexed from 1)		R78 Y99 H114 H116 R122 H155 D169 L171
Annotation score3
Enzymatic activity
Enzyme Commision number 1.13.11.4: gentisate 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:4fag, PDBe:4fag, PDBj:4fag
PDBsum4fag
PubMed22960182
UniProtQ67FT0

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