Structure of PDB 1rhq Chain D Binding Site BS01

Receptor Information
>1rhq Chain D (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKY
EVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGP
VDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIE
Ligand information
Ligand ID0ZZ
InChIInChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1
InChIKeyIQHLJYZLDAEITK-BKSPAHHJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(CC(=O)O)C(CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br
CACTVS 3.370COc1ccc(Br)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)[CH](O)CSCc2ccccc2
ACDLabs 12.01Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C
FormulaC26 H33 Br N2 O6 S
Name5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
ChEMBL
DrugBank
ZINCZINC000068711357
PDB chain1rhq Chain D Residue 551 [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]
PDB1rhq Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R179 S236 H237 G238 E239 F244 A284 C285
Binding residue
(residue number reindexed from 1)		R31 S87 H88 G89 E90 F95 A129 C130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T177 S178 G238 C285
Catalytic site (residue number reindexed from 1) T29 S30 G89 C130
Enzyme Commision number 3.4.22.56: caspase-3.
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:1rhq, PDBe:1rhq, PDBj:1rhq
PDBsum1rhq
PubMed15115390
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

[Back to BioLiP]