Structure of PDB 7p42 Chain B Binding Site BS01

Receptor Information
>7p42 Chain B (length=142) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSISTAVIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVF
FRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVF
HTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAI
Ligand information
Ligand ID5I8
InChIInChI=1S/C14H14N4/c1-9-7-10(2)17-14(16-9)18-8-11-5-3-4-6-12(11)13(18)15/h3-7,15H,8H2,1-2H3
InChIKeyCNIPEVQUYISKFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2Cc3ccccc3C2=N)C
CACTVS 3.385Cc1cc(C)nc(n1)N2Cc3ccccc3C2=N
FormulaC14 H14 N4
Name2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine;
2-(4,6-Dimethylpyrimidin-2-yl)-2,3-dihydro-1H-isoindol-1-imine;
3466575
ChEMBLCHEMBL1381805
DrugBank
ZINCZINC000012409087
PDB chain7p42 Chain B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p42 Crystal structure of IpgC in complex with a follow-up compound based on J2
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y44 Y47 F59 M74 G75 A78
Binding residue
(residue number reindexed from 1)		Y36 Y39 F51 M66 G67 A70
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0042802 identical protein binding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:7p42, PDBe:7p42, PDBj:7p42
PDBsum7p42
PubMed
UniProtP0A2U4|IPGC_SHIFL Chaperone protein IpgC (Gene Name=ipgC)

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