Structure of PDB 3ru4 Chain D Binding Site BS02

Receptor Information
>3ru4 Chain D (length=131) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDV
VVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFS
QTVSAVCLPSASDDFAAGTTCVTTGWGLTRY
Ligand information
Ligand IDEDO
InChIInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChIKeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OCCO
OpenEye OEToolkits 1.5.0C(CO)O
FormulaC2 H6 O2
Name1,2-ETHANEDIOL;
ETHYLENE GLYCOL
ChEMBLCHEMBL457299
DrugBank
ZINCZINC000005224354
PDB chain3ru4 Chain D Residue 147 [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]
PDB3ru4 Crystallization, data collection and processing of the chymotrypsin-BTCI-trypsin ternary complex.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		N95 T98 N100
Binding residue
(residue number reindexed from 1)		N80 T83 N85
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102
Catalytic site (residue number reindexed from 1) H42 D87
Enzyme Commision number 3.4.21.1: chymotrypsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ru4, PDBe:3ru4, PDBj:3ru4
PDBsum3ru4
PubMed
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

[Back to BioLiP]