Structure of PDB 6t0m Chain A Binding Site BS02

Receptor Information
>6t0m 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 IDGOZ
InChIInChI=1S/C20H26N6O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25)/t15-,16+/m1/s1
InChIKeyULOXRVUIRNGIOC-CVEARBPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(N)nc(N)c3
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(N)nc(N)c3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(nc(c3)N)N)N
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc(nc(c3)N)N)N
FormulaC20 H26 N6 O2
Name(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
ChEMBLCHEMBL4596292
DrugBank
ZINC
PDB chain6t0m Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t0m Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
Resolution1.51 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 D171 S172 S177 W193 G194 G196
Annotation score1
Binding affinityMOAD: Ki=39uM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6t0m, PDBe:6t0m, PDBj:6t0m
PDBsum6t0m
PubMed32011145
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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