Structure of PDB 2ayw Chain A Binding Site BS02

Receptor Information
>2ayw 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 IDONO
InChIInChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKeyXTFRBCPDFSHPBF-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
ACDLabs 10.04O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC
CACTVS 3.341COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
FormulaC28 H31 N5 O6
Name2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID
ChEMBL
DrugBank
ZINCZINC000058638519
PDB chain2ayw Chain A Residue 501 [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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PDB2ayw Structure of the complex of trypsin with a highly potent synthetic inhibitor at 0.97 A resolution.
Resolution0.97 Å
Binding residue
(original residue number in PDB)		H57 L99 Y151 D189 S190 Q192 G193 S195 S214 W215 G219
Binding residue
(residue number reindexed from 1)		H40 L81 Y131 D171 S172 Q174 G175 S177 S192 W193 G196
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:2ayw, PDBe:2ayw, PDBj:2ayw
PDBsum2ayw
PubMed17372355
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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