Structure of PDB 7o6s Chain B Binding Site BS01

Receptor Information
>7o6s 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 ID45N
InChIInChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2
InChIKeyLOYZMUZNAPZSOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1CNC3CCCC3)OCO2
CACTVS 3.385C1CCC(C1)NCc2ccc3OCOc3c2
ACDLabs 12.01O1c2ccc(cc2OC1)CNC3CCCC3
FormulaC13 H17 N O2
NameN-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
ChEMBL
DrugBank
ZINCZINC000004204868
PDB chain7o6s Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7o6s Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
Resolution1.58 Å
Binding residue
(original residue number in PDB)		A94 F97 T110 E125 C126 L129
Binding residue
(residue number reindexed from 1)		A86 F89 T102 E117 C118 L121
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:7o6s, PDBe:7o6s, PDBj:7o6s
PDBsum7o6s
PubMed
UniProtP0A2U4|IPGC_SHIFL Chaperone protein IpgC (Gene Name=ipgC)

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