Structure of PDB 6gch Chain G Binding Site BS02

Receptor Information
>6gch Chain G (length=95) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand IDAPF
InChIInChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJTIIYPHJIDENCW-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(=O)C(NC(=O)C)Cc1ccccc1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
FormulaC12 H12 F3 N O2
Name1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
ChEMBL
DrugBankDB07380
ZINC
PDB chain6gch Chain G Residue 246 [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]
PDB6gch Structure of chymotrypsin-trifluoromethyl ketone inhibitor complexes: comparison of slowly and rapidly equilibrating inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S190 C191 M192 G193 S195 S214 G216 S217 C220
Binding residue
(residue number reindexed from 1)		S40 C41 M42 G43 S45 S64 G66 S67 C70
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Ki=20uM
Enzymatic activity
Catalytic site (original residue number in PDB) G193 S195 G196
Catalytic site (residue number reindexed from 1) G43 S45 G46
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:6gch, PDBe:6gch, PDBj:6gch
PDBsum6gch
PubMed2271520
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

[Back to BioLiP]