Structure of PDB 4gch Chain G Binding Site BS01

Receptor Information
>4gch 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 IDDMC
InChIInChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
InChIKeyJAEWDFYDSACHDN-CSKARUKUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN(CC)c1ccc(C=C(C)C(O)=O)c(O)c1
CACTVS 3.341CCN(CC)c1ccc(/C=C(C)/C(O)=O)c(O)c1
OpenEye OEToolkits 1.5.0CCN(CC)c1ccc(c(c1)O)\C=C(/C)\C(=O)O
ACDLabs 10.04O=C(O)/C(=C/c1ccc(cc1O)N(CC)CC)C
OpenEye OEToolkits 1.5.0CCN(CC)c1ccc(c(c1)O)C=C(C)C(=O)O
FormulaC14 H19 N O3
Name3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID;
PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
ChEMBL
DrugBankDB07668
ZINC
PDB chain4gch Chain G Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gch Structure and activity of two photoreversible cinnamates bound to chymotrypsin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S189 S190 M192 S195 S214 W215 G216 S217 S218 T219 C220
Binding residue
(residue number reindexed from 1)		S39 S40 M42 S45 S64 W65 G66 S67 S68 T69 C70
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4gch, PDBe:4gch, PDBj:4gch
PDBsum4gch
PubMed2364065
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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