Structure of PDB 1utp Chain A Binding Site BS01

Receptor Information
>1utp 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 IDPBN
InChIInChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKeyAGNFWIZBEATIAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCN
ACDLabs 10.04c1ccccc1CCCCN
CACTVS 3.341NCCCCc1ccccc1
FormulaC10 H15 N
Name4-PHENYLBUTYLAMINE
ChEMBLCHEMBL79512
DrugBankDB04311
ZINCZINC000002567989
PDB chain1utp Chain A Residue 1246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1utp Trypsin Specificity as Elucidated by Lie Calculations, X-Ray Structures, and Association Constant Measurements
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 S195 W215
Binding residue
(residue number reindexed from 1)		D171 S172 C173 S177 W193
Annotation score1
Binding affinityMOAD: Kd=36mM
PDBbind-CN: -logKd/Ki=1.44,Kd=36mM
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:1utp, PDBe:1utp, PDBj:1utp
PDBsum1utp
PubMed15044735
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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