Structure of PDB 6xrp Chain A Binding Site BS02

Receptor Information
>6xrp Chain A (length=180) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTH
ALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQK
FSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGW
FDLFGMSMANGAHIAGLAVGLAMAFVDSLN
Ligand information
Ligand IDV87
InChIInChI=1S/C11H15NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,12,13)
InChIKeyFSDTVSVBONVQBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=CNCCCCc1ccccc1
ACDLabs 12.01C(NCCCCc1ccccc1)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNC=O
FormulaC11 H15 N O
NameN-(4-phenylbutyl)formamide
ChEMBLCHEMBL4745910
DrugBank
ZINCZINC000044122929
PDB chain6xrp Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6xrp Designed Parasite-Selective Rhomboid Inhibitors Block Invasion and Clear Blood-Stage Malaria.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M149 H150 F153 N154 S201 F245 M247 M249 H254
Binding residue
(residue number reindexed from 1)		M58 H59 F62 N63 S110 F154 M156 M158 H163
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.105: rhomboid protease.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6xrp, PDBe:6xrp, PDBj:6xrp
PDBsum6xrp
PubMed32888502
UniProtP09391|GLPG_ECOLI Rhomboid protease GlpG (Gene Name=glpG)

[Back to BioLiP]