Structure of PDB 3juq Chain B Binding Site BS02

Receptor Information
>3juq Chain B (length=156) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTD
SGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGE
GAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPE
VRRDGL
Ligand information
Ligand IDAKD
InChIInChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/p-1/t9-/m0/s1
InChIKeyDFYNENBDVWMLFE-VIFPVBQESA-M
SMILES
SoftwareSMILES
CACTVS 3.352[O-]C(=O)c1cc(Br)ccc1N[CH]2CCCNC2
ACDLabs 11.02[O-]C(=O)c2c(NC1CCCNC1)ccc(Br)c2
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)[O-])N[C@H]2CCCNC2
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)[O-])NC2CCCNC2
CACTVS 3.352[O-]C(=O)c1cc(Br)ccc1N[C@H]2CCCNC2
FormulaC12 H14 Br N2 O2
Name5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate
ChEMBL
DrugBank
ZINC
PDB chain3juq Chain B Residue 600 [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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PDB3juq The Active Site of an Enzyme Can Host Both Enantiomers of a Racemic Ligand Simultaneously
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I62 F81 W84 W86 E140 Q147
Binding residue
(residue number reindexed from 1)		I55 F74 W77 W79 E133 Q140
Annotation score1
Binding affinityMOAD: Kd=2.63uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:3juq, PDBe:3juq, PDBj:3juq
PDBsum3juq
PubMed19876985
UniProtQ396C9

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