Structure of PDB 5lh8 Chain A Binding Site BS02

Receptor Information
>5lh8 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 ID6WH
InChIInChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1
InChIKeyAYVQDWAWTUYBGU-RVUATISTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1CN)C(=O)N2CC(CC2C(=O)NC3CCCCC3c4ccccc4)n5cc(nn5)C6CC6
CACTVS 3.385COc1cc(ccc1CN)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCC[CH]3c4ccccc4)n5cc(nn5)C6CC6
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1cc(ccc1CN)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H]3CCCC[C@@H]3c4ccccc4)n5cc(nn5)C6CC6
FormulaC31 H38 N6 O3
Name(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
ChEMBLCHEMBL4441232
DrugBank
ZINCZINC000584904895
PDB chain5lh8 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lh8 Trypsin inhibitors for the treatment of pancreatitis.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		F41 C42 H57 L99 Y151 D189 S190 C191 Q192 G193 S195 V213 G216 G219
Binding residue
(residue number reindexed from 1)		F24 C25 H40 L81 Y131 D171 S172 C173 Q174 G175 S177 V191 G194 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,IC50=0.019uM
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:5lh8, PDBe:5lh8, PDBj:5lh8
PDBsum5lh8
PubMed27476144
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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