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Structure of PDB 3jun Chain A Binding Site BS02

Receptor Information
>3jun Chain A (length=151) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQP
IAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIV
FPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRD
G
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 chain3jun Chain A 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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PDB3jun The Active Site of an Enzyme Can Host Both Enantiomers of a Racemic Ligand Simultaneously
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G52 C80 F81 F112 Q147
Binding residue
(residue number reindexed from 1)		G41 C69 F70 F101 Q136
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

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