Structure of PDB 5mn1 Chain A Binding Site BS02
Receptor Information
>5mn1 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 ID
2AP
InChI
InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1
InChIKey
ICSNLGPSRYBMBD-UHFFFAOYSA-O
SMILES
Software
SMILES
ACDLabs 10.04
Nc1[nH+]cccc1
CACTVS 3.341
Nc1cccc[nH+]1
OpenEye OEToolkits 1.5.0
c1cc[nH+]c(c1)N
Formula
C5 H7 N2
Name
2-AMINOPYRIDINE
ChEMBL
DrugBank
ZINC
PDB chain
5mn1 Chain A Residue 306 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure 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
]
PDB
5mn1
Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Resolution
0.79 Å
Binding residue
(original residue number in PDB)
S190 C191 Q192 W215 G219
Binding residue
(residue number reindexed from 1)
S172 C173 Q174 W193 G196
Annotation score
1
Binding affinity
MOAD
: 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
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:5mn1
,
PDBe:5mn1
,
PDBj:5mn1
PDBsum
5mn1
PubMed
28371253
UniProt
P00760
|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)
[
Back to BioLiP
]