Structure of PDB 1utn Chain A Binding Site BS01

Receptor Information
>1utn Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDABN
InChIInChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChIKeyWGQKYBSKWIADBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN
ACDLabs 10.04
CACTVS 3.341		NCc1ccccc1
FormulaC7 H9 N
NameBENZYLAMINE
ChEMBLCHEMBL522
DrugBankDB02464
ZINCZINC000006096244
PDB chain1utn Chain A Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1utn Trypsin Specificity as Elucidated by Lie Calculations, X-Ray Structures, and Association Constant Measurements
Resolution1.15 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S195 V213 W215 G219
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 S177 V191 W193 G196
Annotation score1
Binding affinityMOAD: Kd=0.321mM
PDBbind-CN: -logKd/Ki=3.49,Kd=0.321mM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.4: trypsin.
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:1utn, PDBe:1utn, PDBj:1utn
PDBsum1utn
PubMed15044735
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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