Structure of PDB 7owv Chain B Binding Site BS01

Receptor Information
>7owv Chain B (length=140) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSISTAVIDAINATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFR
FLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHT
GQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAI
Ligand information
Ligand ID2IY
InChIInChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyKRQSUBRVYHNKPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N
CACTVS 3.385CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
FormulaC11 H8 Cl N3 S
Name3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
ChEMBL
DrugBank
ZINCZINC000000095397
PDB chain7owv Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7owv Crystal structure of IpgC in complex with a follow-up compound based on J20
Resolution1.59 Å
Binding residue
(original residue number in PDB)		F97 V107 T110 Q114 K122 E125 C126
Binding residue
(residue number reindexed from 1)		F87 V97 T100 Q104 K112 E115 C116
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:7owv, PDBe:7owv, PDBj:7owv
PDBsum7owv
PubMed
UniProtP0A2U4|IPGC_SHIFL Chaperone protein IpgC (Gene Name=ipgC)

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