Structure of PDB 1utj Chain A Binding Site BS01

Receptor Information
>1utj Chain A (length=222) Species: 8030 (Salmo salar) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRL
GEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYV
QPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNS
YPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPG
NPGVYAKVCIFNDWLTSTMASY
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 chain1utj 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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PDB1utj Trypsin Specificity as Elucidated by Lie Calculations, X-Ray Structures, and Association Constant Measurements
Resolution1.83 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 V213 W215 G219
Binding residue
(residue number reindexed from 1)		D170 S171 C172 Q173 V190 W192 G195
Annotation score1
Binding affinityMOAD: Kd=0.144mM
PDBbind-CN: -logKd/Ki=3.84,Kd=0.144mM
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 Q173 G174 D175 S176 G177
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:1utj, PDBe:1utj, PDBj:1utj
PDBsum1utj
PubMed15044735
UniProtP35031|TRY1_SALSA Trypsin-1

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