Structure of PDB 6ydy Chain A Binding Site BS02

Receptor Information
>6ydy 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 IDK73
InChIInChI=1S/C22H28N4O2/c23-14-17-8-10-18(11-9-17)15-25-21(27)20-7-4-12-26(20)22(28)19(24)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20H,4,7,12-15,23-24H2,(H,25,27)/t19-,20+/m1/s1
InChIKeyMTUGEKUGFKKRIV-UXHICEINSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)cc1
CACTVS 3.385NCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)CN)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)CN)N
FormulaC22 H28 N4 O2
Name(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
ChEMBLCHEMBL4761989
DrugBank
ZINC
PDB chain6ydy Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ydy Cationic Trypsin in Complex with a D-Phe-Pro-benzylamine derivative
Resolution1.45 Å
Binding residue
(original residue number in PDB)		N97 T98 L99 D189 S190 C191 Q192 V213 S214 W215 G216
Binding residue
(residue number reindexed from 1)		N79 T80 L81 D171 S172 C173 Q174 V191 S192 W193 G194
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: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:6ydy, PDBe:6ydy, PDBj:6ydy
PDBsum6ydy
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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