Structure of PDB 3nkt Chain A Binding Site BS02

Receptor Information
>3nkt Chain A (length=364) Species: 93369 (Pseudaminobacter salicylatoxidans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSK
AVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTM
WAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLL
TPGWCFHGHMNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPN
FSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQ
PATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVF
QVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPI
MEALSFMRTKIEGQ
Ligand information
Ligand ID1HN
InChIInChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
InChIKeySJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(c2O)C(=O)O
ACDLabs 12.01O=C(O)c2ccc1ccccc1c2O
CACTVS 3.370OC(=O)c1ccc2ccccc2c1O
FormulaC11 H8 O3
Name1-hydroxynaphthalene-2-carboxylic acid
ChEMBLCHEMBL229299
DrugBank
ZINCZINC000000037856
PDB chain3nkt 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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PDB3nkt 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.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R83 W104 Q108 H119 R127 H160 H162 D174 L176 I178
Binding residue
(residue number reindexed from 1)		R80 W101 Q105 H116 R124 H157 H159 D171 L173 I175
Annotation score1
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:3nkt, PDBe:3nkt, PDBj:3nkt
PDBsum3nkt
PubMed22155290
UniProtQ67FT0

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