Structure of PDB 7owv Chain A Binding Site BS01

Receptor Information
>7owv Chain A (length=138) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLC
IYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQC
QLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQ
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)		K101 N102
Binding residue
(residue number reindexed from 1)		K88 N89
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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