Structure of PDB 4jz1 Chain A Binding Site BS01

Receptor Information
>4jz1 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 IDF4D
InChIInChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)
InChIKeyCVYPHGJZNLYSHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=N)N)Oc2ccc(c(n2)Oc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccc(cc4)F
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc(cc4)F)/N
CACTVS 3.385NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc(F)cc3)c(Oc4ccc(cc4)C(N)=N)n2)cc1
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3
FormulaC25 H21 F N6 O4 S
Name4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
ChEMBLCHEMBL3099589
DrugBank
ZINCZINC000098208856
PDB chain4jz1 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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PDB4jz1 Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 T98 F99 D189 S190 Q192 G193 S195 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H42 T93 F94 D185 S186 Q188 G189 S191 W212 G213 G215 C216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,Ki=0.2uM
BindingDB: Ki=200nM
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:4jz1, PDBe:4jz1, PDBj:4jz1
PDBsum4jz1
PubMed24900621
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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