Structure of PDB 3i0a Chain B Binding Site BS01

Receptor Information
>3i0a Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILRKMYATIYELKDK
SYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVS
TNYNQHAMVFFKKVSQNREYFAITLYGRTKELTSLKENFIRFSKSLGLPE
NHIVFPVPIDQCID
Ligand information
Ligand IDDBH
InChIInChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
InChIKeyGLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)O
ACDLabs 10.04O=C(O)c1cccc(O)c1O
CACTVS 3.341OC(=O)c1cccc(O)c1O
FormulaC7 H6 O4
Name2,3-DIHYDROXY-BENZOIC ACID
ChEMBLCHEMBL1432
DrugBankDB01672
ZINCZINC000000388166
PDB chain3i0a Chain B Residue 180 [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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PDB3i0a Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A40 Y106 K125 A134
Binding residue
(residue number reindexed from 1)		A35 Y94 K113 A122
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0036094 small molecule binding

View graph for
Molecular Function
External links
PDB RCSB:3i0a, PDBe:3i0a, PDBj:3i0a
PDBsum3i0a
PubMed
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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