Structure of PDB 7w6x Chain A Binding Site BS02

Receptor Information
>7w6x Chain A (length=447) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSFLWDLASFIVALGVLITVHEFGHFWVARRCGVRVERFSIGFGKALWR
RTDKLGTEYVIALIPLGGYVKMLDERAEPVVPELRHHAFNNKSVGQRAAI
IAAGPVANFIFAIFAYWLVFIIGVPGVRPVVGEIAANSIAAEAQIAPGTE
LKAVDGIETPDWDAVRLQLVDKIGDESTTITVAPFGSDQRRDVKLDLRHW
AFEPDKEDPVSSLGIRPRGPQIEPVLENVQPNSAASKAGLQAGDRIVKVD
GQPLTQWVTFVMLVRDNPGKSLALEIERQGSPLSLTLIPESKPGNGKAIG
FVGIEPKVIPLPDEYKVVRQYGPFNAIVEATDKTWQLMKLTVSMLGKLIT
GDVKLNNLSGPISIAKGAGMTAELGVVYYLPFLALISVNLGIINLFPLPV
LDGGHLLFLAIEKIKGGPVSERVQDFCYRIGSILLVLLMGLALFNDF
Ligand information
Ligand IDBAT
InChIInChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKeyXFILPEOLDIKJHX-QYZOEREBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
ACDLabs 10.04O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
FormulaC23 H31 N3 O4 S2
Name4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
BATIMASTAT;
BB94
ChEMBLCHEMBL279786
DrugBankDB03880
ZINCZINC000003789788
PDB chain7w6x Chain A Residue 502 [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]
PDB7w6x Mechanistic insights into intramembrane proteolysis by E. coli site-2 protease homolog RseP.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I19 H22 E23 H26 F44 L66 G68 N394 D402
Binding residue
(residue number reindexed from 1)		I19 H22 E23 H26 F44 L66 G68 N394 D402
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0043856 anti-sigma factor antagonist activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0036460 cellular response to cell envelope stress
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7w6x, PDBe:7w6x, PDBj:7w6x
PDBsum7w6x
PubMed36001659
UniProtP0AEH1|RSEP_ECOLI Regulator of sigma-E protease RseP (Gene Name=rseP)

[Back to BioLiP]