Structure of PDB 6sy3 Chain A Binding Site BS02

Receptor Information
>6sy3 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 IDLXW
InChIInChI=1S/C26H28N4O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31)/t22-,24+/m0/s1
InChIKeyDPXLHPWLQSWEQB-LADGPHEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4ccncc4)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4ccncc4)N
CACTVS 3.385N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccncc4
CACTVS 3.385N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4ccncc4
FormulaC26 H28 N4 O2
Name(2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
ChEMBLCHEMBL4594624
DrugBank
ZINC
PDB chain6sy3 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sy3 Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
Resolution0.95 Å
Binding residue
(original residue number in PDB)		H57 S190 C191 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 S172 C173 S177 W193 G194 G196
Annotation score1
Binding affinityMOAD: Ki=497uM
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:6sy3, PDBe:6sy3, PDBj:6sy3
PDBsum6sy3
PubMed32011145
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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