Structure of PDB 6cha Chain C Binding Site BS02

Receptor Information
>6cha 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 IDPBA
InChIInChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
InChIKeyVPRUMANMDWQMNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OB(O)CCc1ccccc1
OpenEye OEToolkits 1.5.0B(CCc1ccccc1)(O)O
FormulaC8 H11 B O2
NamePHENYLETHANE BORONIC ACID
ChEMBLCHEMBL20461
DrugBankDB01963
ZINCZINC000169745352
PDB chain6cha Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cha Structure of a tetrahedral transition state complex of alpha-chymotrypsin dimer at 1.8-A resolution.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S190 C191 S195 V213 W215
Binding residue
(residue number reindexed from 1)		S42 C43 S47 V65 W67
Annotation score1
Binding affinityMOAD: Ki=40uM
PDBbind-CN: -logKd/Ki=4.40,Ki=40uM
BindingDB: Ki=40nM
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:6cha, PDBe:6cha, PDBj:6cha
PDBsum6cha
PubMed3584139
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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