Structure of PDB 5tp0 Chain A Binding Site BS02

Receptor Information
>5tp0 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRL
GEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKA
SYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWK
NRPGVYTKVYNYVDWIKDTIAANS
Ligand information
Ligand IDBRN
InChIInChI=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)
InChIKeyXNYZHCFCZNMTFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N
CACTVS 3.341NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
ACDLabs 10.04N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N
FormulaC14 H15 N7
NameBERENIL;
DIMINAZINE ACETURATE;
1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE
ChEMBLCHEMBL35241
DrugBankDB03608
ZINCZINC000003830706
PDB chain5tp0 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tp0 Small molecule inhibitors of mesotrypsin from a structure-based docking screen.
Resolution1.25 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 score1
Binding affinityMOAD: 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

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Molecular Function

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Biological Process
External links
PDB RCSB:5tp0, PDBe:5tp0, PDBj:5tp0
PDBsum5tp0
PubMed28463992
UniProtP35030|TRY3_HUMAN Trypsin-3 (Gene Name=PRSS3)

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