Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17758 | Target Info | |||
| Target Name | Urokinase-type plasminogen activator (PLAU) | ||||
| Synonyms | UPA; U-plasminogen activator | ||||
| Target Type | Successful Target | ||||
| Gene Name | PLAU | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide | Ligand Info | |||
| Canonical SMILES | C1CCCN(CC1)C2=C(N=C(C(=N2)N)C(=O)N=C(N)N)C3=CC4=CC=CC=C4O3 | ||||
| InChI | 1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28) | ||||
| InChIKey | FSPGYSVEHLETQR-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135393470 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5ZA9 uPA-BB2-50F | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [1] |
| PDB Sequence |
IIGGEFTTIE
25 NQPWFAAIYR35 RHRGGSVTYV41 CGGSLISPCW51 VISATHCFID60A YPKKEDYIVY 67 LGRSRLNSNT77 QGEMKFEVEN87 LILHKDYSAD97 TLAHHNDIAL105 LKIRSKEGRC 111 AQPSRTIQTI121 ALPSMYNDPQ131 FGTSCEITGF141 GKEQSTDYLY151 PEQLKMTVVK 161 LISHRECQQP170A HYYGSEVTTK179 MLCAADPQWK187 TDSCQGDSGG197 PLVCSLQGRM 207 TLTGIVSWGR217 GCALKDKPGV227 YTRVSHFLPW237 IRSHT
|
|||||
|
|
LYS143
4.509
SER146
3.479
TYR172
4.695
ASP189
2.866
SER190
2.517
CYS191
3.703
GLN192
2.145
GLY193
4.901
SER195
3.314
VAL213
3.797
SER214
3.430
|
|||||
| PDB ID: 6L05 Crystal structure of uPA_H99Y in complex with 50F | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [2] |
| PDB Sequence |
IIGGEFTTIE
25 NQPWFAAIYR35 RHRGGSVTYV41 CGGSLISPCW51 VISATHCFID60A YPKKEDYIVY 67 LGRSRLNSNT77 QGEMKFEVEN87 LILHKDYSAD97 TLAYHNDIAL105 LKIRSKEGRC 111 AQPSRTIQTI121 ALPSMYNDPQ131 FGTSCEITGF141 GKEQSTDYLY151 PEQLKMTVVK 161 LISHRECQQP170A HYYGSEVTTK179 MLCAADPQWK187 TDSCQGDSGG197 PLVCSLQGRM 207 TLTGIVSWGR217 GCALKDKPGV227 YTRVSHFLPW237 IRSHT
|
|||||
|
|
HIS57
3.674
TYR99
4.451
LYS143
4.966
SER146
3.230
TYR172
4.845
ASP189
2.809
SER190
2.885
CYS191
3.712
GLN192
3.043
SER195
3.172
VAL213
3.420
SER214
3.699
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer. J Med Chem. 2018 Sep 27;61(18):8299-8320. | ||||
| REF 2 | Crystal structure of uPA_H99Y in complex with 50F | ||||
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