Structure of PDB 3aau Chain A Binding Site BS01

Receptor Information
>3aau 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 IDGZC
InChIInChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+
InChIKeyVDYARAMMHWMLLR-WDBPGAOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(\Nc1cc(c(cc1)O)/C=N/CC/N=C/c2c(ccc(c2)N/C(=N/[H])/N)O)/N
OpenEye OEToolkits 1.7.0c1cc(c(cc1NC(=N)N)C=NCCN=Cc2cc(ccc2O)NC(=N)N)O
CACTVS 3.352NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1
FormulaC18 H22 N8 O2
NameN,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine
ChEMBL
DrugBank
ZINCZINC000058650039
PDB chain3aau Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3aau Structural basis for the design of novel Schiff base metal chelate inhibitors of trypsin
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C25 H40 C41 K43 D171 S172 S177 V191 S192 G194 G196
Binding residue
(residue number reindexed from 1)		C25 H40 C41 K43 D171 S172 S177 V191 S192 G194 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.05,Ki=9.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) H40 D84 Q174 G175 D176 S177 G178
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3aau, PDBe:3aau, PDBj:3aau
PDBsum3aau
PubMed20202854
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

[Back to BioLiP]