Structure of PDB 3upe Chain A Binding Site BS02

Receptor Information
>3upe 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
GEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
ASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGFYTKLCNYVSWIKQTIASN
Ligand information
Ligand ID0CA
InChIInChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38)
InChIKeyWBDOXNXLJBVELO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1cc2c(cc(cc2n1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C)C(=O)O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=O)O)OC5CCN(CC5)C(=N)C)/N
ACDLabs 12.01O=C(O)c2cc(OC1CCN(C(=[N@H])C)CC1)cc3c2cc(n3Cc5cc4cc(C(=[N@H])N)ccc4cc5)C(C)C
CACTVS 3.370CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N
FormulaC31 H35 N5 O3
Name1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098207787
PDB chain3upe Chain A Residue 481 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3upe Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		Y99 F174 D189 A190 C191 Q192 W215 G216 S217 G219 C220
Binding residue
(residue number reindexed from 1)		Y81 F154 D171 A172 C173 Q174 W193 G194 S195 G196 C197
Annotation score1
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:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3upe, PDBe:3upe, PDBj:3upe
PDBsum3upe
PubMed25003390
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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