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Structure of PDB 3nl1 Chain A Binding Site BS02

Receptor Information
>3nl1 Chain A (length=366) Species: 93369 (Pseudaminobacter salicylatoxidans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPK
SKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISP
TMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDL
LLTPGWCFHGHMNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYAT
PNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDE
GQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGST
VFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDA
PIMEALSFMRTKIEGQ
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 chain3nl1 Chain A Residue 370 [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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PDB3nl1 Crystal structures of salicylate 1,2-dioxygenase-substrates adducts: A step towards the comprehension of the structural basis for substrate selection in class III ring cleaving dioxygenases.
Resolution2.155 Å
Binding residue
(original residue number in PDB)		R83 W104 Q108 H119 R127 H160 H162 D174 L176
Binding residue
(residue number reindexed from 1)		R82 W103 Q107 H118 R126 H159 H161 D173 L175
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

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