Structure of PDB 5mnb Chain A Binding Site BS02

Receptor Information
>5mnb 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 ID2AP
InChIInChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1
InChIKeyICSNLGPSRYBMBD-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Nc1[nH+]cccc1
CACTVS 3.341Nc1cccc[nH+]1
OpenEye OEToolkits 1.5.0c1cc[nH+]c(c1)N
FormulaC5 H7 N2
Name2-AMINOPYRIDINE
ChEMBL
DrugBank
ZINC
PDB chain5mnb Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mnb Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Resolution0.939 Å
Binding residue
(original residue number in PDB)		S190 C191 G219
Binding residue
(residue number reindexed from 1)		S172 C173 G196
Annotation score1
Binding affinityMOAD: Kd=3.3mM
PDBbind-CN: -logKd/Ki=2.48,Kd=3.3mM
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:5mnb, PDBe:5mnb, PDBj:5mnb
PDBsum5mnb
PubMed28371253
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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