Structure of PDB 1ggd Chain C Binding Site BS02

Receptor Information
>1ggd Chain C (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 IDFAF
InChIInChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1
InChIKeyQRDDFQYJOFVDNR-HOTGVXAUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C=O
CACTVS 3.341CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
ACDLabs 10.04O=C(NC(C(=O)NC(C=O)Cc1ccccc1)CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C
FormulaC17 H24 N2 O3
Name2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE
ChEMBL
DrugBankDB07749
ZINCZINC000003874344
PDB chain1ggd Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ggd Correlation of low-barrier hydrogen bonding and oxyanion binding in transition state analogue complexes of chymotrypsin.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S190 C191 M192 S195 S214 W215 G216 S217
Binding residue
(residue number reindexed from 1)		S40 C41 M42 S45 S64 W65 G66 S67
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,Kd=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) M192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) M42 G43 D44 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:1ggd, PDBe:1ggd, PDBj:1ggd
PDBsum1ggd
PubMed11327865
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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