Structure of PDB 3nkk Chain A Binding Site BS02

Receptor Information
>3nkk 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 IDJLZ
InChIInChI=1S/C8H9FN2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H3,10,11)
InChIKeyPWQHQNWOXBOOTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(c(c1)F)C)\N
OpenEye OEToolkits 1.7.0Cc1ccc(cc1F)C(=N)N
ACDLabs 12.01Fc1cc(C(=[N@H])N)ccc1C
CACTVS 3.370Cc1ccc(cc1F)C(N)=N
FormulaC8 H9 F N2
Name3-fluoro-4-methylbenzenecarboximidamide
ChEMBL
DrugBank
ZINCZINC000000127650
PDB chain3nkk 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

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PDB3nkk Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S214 W215 G219
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 S192 W193 G196
Annotation score1
Binding affinityMOAD: Kd=20uM
PDBbind-CN: -logKd/Ki=4.70,Kd=20uM
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:3nkk, PDBe:3nkk, PDBj:3nkk
PDBsum3nkk
PubMed20886466
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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