Structure of PDB 1y2f Chain A Binding Site BS01

Receptor Information
>1y2f Chain A (length=139) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSG
PALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSA
QHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDANA
Ligand information
Ligand IDWAI
InChIInChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKeyRHOOHUMOHVIXEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(CCN)CC4)C
CACTVS 3.341Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN
FormulaC22 H26 Cl N7
Name4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
ChEMBLCHEMBL1161626
DrugBankDB03916
ZINCZINC000022921405
PDB chain1y2f Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y2f A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M42 A62 T83 F85
Binding residue
(residue number reindexed from 1)		M37 A57 T78 F80
Annotation score1
Binding affinityMOAD: Kd=12uM
PDBbind-CN: -logKd/Ki=4.92,Kd=12uM
BindingDB: Ki=12000nM,Kd=12000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0090529 cell septum assembly
Cellular Component
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:1y2f, PDBe:1y2f, PDBj:1y2f
PDBsum1y2f
PubMed15743191
UniProtP77173|ZIPA_ECOLI Cell division protein ZipA (Gene Name=zipA)

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