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)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide | Ligand Info | |||
| Canonical SMILES | C1CCCN(CC1)C2=C(N=C(C(=N2)N)C(=O)N=C(N)N)C3=CC=CO3 | ||||
| InChI | 1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24) | ||||
| InChIKey | XDWIBAHBFLHWJO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 137349240 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5ZAE uPA-6F-HMA | ||||||
| Method | X-ray diffraction | Resolution | 1.73 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 IRSHTK
|
|||||
|
|
HIS57
3.957
SER146
4.786
TYR172
4.733
ASP189
2.943
SER190
2.760
CYS191
3.865
GLN192
3.453
GLY193
4.998
SER195
3.011
VAL213
3.839
SER214
3.539
|
|||||
| PDB ID: 6JYQ Crystal structure of uPA_H99Y in complex with 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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 IRSHTK
|
|||||
|
|
HIS57
4.169
TYR99
3.634
SER146
3.404
TYR172
4.809
ASP189
2.875
SER190
2.841
CYS191
3.755
GLN192
3.543
GLY193
4.947
SER195
3.030
VAL213
3.941
|
|||||
| 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 | H99Y-6F-HMA-pH7 | ||||
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