Structure of PDB 1ggd Chain B Binding Site BS02

Receptor Information
>1ggd Chain B (length=131) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDV
VVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFS
QTVSAVCLPSASDDFAAGTTCVTTGWGLTRY
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
Global viewLocal viewStructure summary

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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)		H57 I99
Binding residue
(residue number reindexed from 1)		H42 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,Kd=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102
Catalytic site (residue number reindexed from 1) H42 D87
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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