Structure of PDB 1gg6 Chain C Binding Site BS02

Receptor Information
>1gg6 Chain C (length=97) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGP
LVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
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 chain1gg6 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1gg6 Correlation of low-barrier hydrogen bonding and oxyanion binding in transition state analogue complexes of chymotrypsin.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		S190 C191 M192 G193 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		S42 C43 M44 G45 S47 S66 W67 G68
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) M44 G45 D46 S47 G48
Enzyme Commision number 3.4.21.1: chymotrypsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1gg6, PDBe:1gg6, PDBj:1gg6
PDBsum1gg6
PubMed11327865
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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