Structure of PDB 4jyt Chain A Binding Site BS01

Receptor Information
>4jyt Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGF
RYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIAL
LELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQ
KGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEA
DGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
Ligand information
Ligand IDN4A
InChIInChI=1S/C29H24N6O4S/c30-27(31)19-5-10-22(11-6-19)38-26-16-15-25(29(34-26)39-23-12-7-20(8-13-23)28(32)33)35-40(36,37)24-14-9-18-3-1-2-4-21(18)17-24/h1-17,35H,(H3,30,31)(H3,32,33)
InChIKeyYVYNZHGMLLXWDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc4ccccc4c3)c(Oc5ccc(cc5)C(N)=N)n2)cc1
ACDLabs 12.01O=S(=O)(c2cc1ccccc1cc2)Nc5ccc(Oc3ccc(C(=[N@H])N)cc3)nc5Oc4ccc(C(=[N@H])N)cc4
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(nc3Oc4ccc(cc4)C(=N)N)Oc5ccc(cc5)C(=N)N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc5ccccc5c4)/N
FormulaC29 H24 N6 O4 S
Name4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide
ChEMBLCHEMBL3099812
DrugBank
ZINCZINC000098209203
PDB chain4jyt Chain A Residue 900 [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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PDB4jyt Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I41 C42 H57 C58 Y60G D189 S190 S195 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		I26 C27 H42 C43 Y52 D185 S186 S191 W212 G213 G215 C216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,Ki=0.04uM
BindingDB: Ki=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D97 Q188 G189 D190 S191 G192
Enzyme Commision number 3.4.21.109: matriptase.
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:4jyt, PDBe:4jyt, PDBj:4jyt
PDBsum4jyt
PubMed24900621
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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