Structure of PDB 3nk8 Chain A Binding Site BS02

Receptor Information
>3nk8 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 IDJKZ
InChIInChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14)
InChIKeyGSJGKNLMGQIWJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370FC(F)(F)C1=CC(=O)NC2=C1CCC2
ACDLabs 12.01FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2
OpenEye OEToolkits 1.7.0C1CC2=C(C1)NC(=O)C=C2C(F)(F)F
FormulaC9 H8 F3 N O
Name4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
ChEMBLCHEMBL1233750
DrugBank
ZINCZINC000058638834
PDB chain3nk8 Chain A Residue 1 [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]
PDB3nk8 Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		S190 Q192 S195 S214 W215 G219 C220
Binding residue
(residue number reindexed from 1)		S172 Q174 S177 S192 W193 G196 C197
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,Kd>1mM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nk8, PDBe:3nk8, PDBj:3nk8
PDBsum3nk8
PubMed20886466
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

[Back to BioLiP]