Structure of PDB 5tp0 Chain A Binding Site BS02
Receptor Information
>5tp0 Chain A (length=224) Species:
9606
(Homo sapiens) [
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IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRL
GEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKA
SYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWK
NRPGVYTKVYNYVDWIKDTIAANS
Ligand information
Ligand ID
BRN
InChI
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
InChIKey
XNYZHCFCZNMTFY-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N
CACTVS 3.341
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
ACDLabs 10.04
N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.5.0
c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N
Formula
C14 H15 N7
Name
BERENIL;
DIMINAZINE ACETURATE;
1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE
ChEMBL
CHEMBL35241
DrugBank
DB03608
ZINC
ZINC000003830706
PDB chain
5tp0 Chain A Residue 306 [
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Receptor-Ligand Complex Structure
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PDB
5tp0
Small molecule inhibitors of mesotrypsin from a structure-based docking screen.
Resolution
1.25 Å
Binding residue
(original residue number in PDB)
D189 S190 C191 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)
D171 S172 C173 W193 G194 G196 C197
Annotation score
1
Binding affinity
MOAD
: Ki=3.66uM
PDBbind-CN
: -logKd/Ki=5.44,Ki=3.66uM
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 Q192 R193 D194 S195 G196
Catalytic site (residue number reindexed from 1)
H40 D84 Q174 R175 D176 S177 G178
Enzyme Commision number
3.4.21.4
: trypsin.
Gene Ontology
Molecular Function
GO:0004252
serine-type endopeptidase activity
Biological Process
GO:0006508
proteolysis
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:5tp0
,
PDBe:5tp0
,
PDBj:5tp0
PDBsum
5tp0
PubMed
28463992
UniProt
P35030
|TRY3_HUMAN Trypsin-3 (Gene Name=PRSS3)
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