Structure of PDB 3u0d Chain B Binding Site BS01

Receptor Information
>3u0d Chain B (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMY
ATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPG
LTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENF
IRFSKSLGLPENHIVFPVPIDQCID
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 chain3u0d 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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PDB3u0d Siderocalin/Lcn2/NGAL/24p3 does not drive apoptosis through gentisic acid mediated iron withdrawal in hematopoietic cell lines.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		W79 R81 L94 Y106 K125
Binding residue
(residue number reindexed from 1)		W77 R79 L92 Y104 K123
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:3u0d, PDBe:3u0d, PDBj:3u0d
PDBsum3u0d
PubMed22928018
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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