Structure of PDB 1rwo Chain B Binding Site BS01

Receptor Information
>1rwo Chain B (length=88) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
Ligand information
Ligand IDBTH
InChIInChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38)/t22-,25+/m1/s1
InChIKeyFDQYFIJPZTYCIY-RDGATRHJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
ACDLabs 10.04O=C(O)CC(C(=O)C)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4
CACTVS 3.341CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
FormulaC30 H31 N5 O5 S
Name4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000016051413
PDB chain1rwo Chain A Residue 501 [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]
PDB1rwo Structural analysis of caspase-1 inhibitors derived from Tethering.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V338 S339 W340 R341 H342 M345 G346 V348 R383
Binding residue
(residue number reindexed from 1)		V22 S23 W24 R25 H26 M29 G30 V32 R67
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E390
Catalytic site (residue number reindexed from 1) E74
Enzyme Commision number 3.4.22.36: caspase-1.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rwo, PDBe:1rwo, PDBj:1rwo
PDBsum1rwo
PubMed16511067
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

[Back to BioLiP]