Structure of PDB 3jun Chain A Binding Site BS01

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 IDAJD
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)/t9-/m1/s1
InChIKeyDFYNENBDVWMLFE-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)NC2CCCNC2
ACDLabs 11.02O=C(O)c2c(NC1CCCNC1)ccc(Br)c2
CACTVS 3.352OC(=O)c1cc(Br)ccc1N[CH]2CCCNC2
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)N[C@@H]2CCCNC2
CACTVS 3.352OC(=O)c1cc(Br)ccc1N[C@@H]2CCCNC2
FormulaC12 H15 Br N2 O2
Name5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid
ChEMBL
DrugBank
ZINCZINC000058632126
PDB chain3jun Chain A Residue 500 [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)		R38 R41 H73 A74 S77 F81 W84 E140
Binding residue
(residue number reindexed from 1)		R27 R30 H62 A63 S66 F70 W73 E129
Annotation score1
Binding affinityMOAD: Kd=8.55uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:3jun, PDBe:3jun, PDBj:3jun
PDBsum3jun
PubMed19876985
UniProtQ396C9

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