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 | Benzamidine | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C(=N)N | ||||
| InChI | 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) | ||||
| InChIKey | PXXJHWLDUBFPOL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2332 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2O8U Crystal Structure and Binding Epitopes of Urokinase-type Plasminogen Activator (C122A/N145Q/S195A) in complex with Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
IIGGEFTTIE
25 NQPWFAAIYR35 RVTYVCGGSL46 ISPCWVISAT56 HCFIDYPKKE62A DYIVYLGRSR 72 LNSNTQGEMK82 FEVENLILHK92 DYSADAHHND102 IALLKIRSKE110B GRCAQPSRTI 118 QTIALPSMYN128 DPQFGTSCEI138 TGFGKEQSTD148 YLYPEQLKMT158 VVKLISHREC 168 QQPHYYGSEV176 TTKMLCAADP185A QWKTDSCQGD194 AGGPLVCSLQ204 GRMTLTGIVS 214 WGRGCALKDK224 PGVYTRVSHF234 LPWIRSHT
|
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|
|
PRO130
4.859
GLN131
4.553
PHE132
3.124
ILE163
3.564
SER164
3.493
HIS165
3.527
ARG166
4.892
LEU181
3.829
ASP189
2.896
SER190
2.740
CYS191
3.871
GLN192
3.869
ALA195
4.785
VAL213
3.704
|
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| PDB ID: 1F5K UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN-BENZAMIDINE COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
IIGGEFTTIE
25 NQPWFAAIYR35 RHRGGSVTYV41 CGGSLISPCW51 VISATHCFID60A YPKKEDYIVY 67 LGRSRLNSNT77 QGEMKFEVEN87 LILHKDYSAD97 TLAHHNDIAL105 LKIRSKEGRC 111 AQPSRTIQTI121 SLPSMYNDPQ131 FGTSCEITGF141 GKENSTDYLY151 PEQLKMTVVK 161 LISHRECQQP170A HYYGSEVTTK179 MLCAADPQWK187 TDSCQGDSGG197 PLVCSLQGRM 207 TLTGIVSWGR217 GCALKDKPGV227 YTRVSHFLPW237 IRSHTKE
|
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|
|
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| PDB ID: 1C5Z STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
| PDB Sequence |
IIGGEFTTIE
25 NQPWFAAIYR35 RHRGGSVTYV41 CGGSLMSPCW51 VISATHCFID60A YPKKEDYIVY 67 LGRSRLNSNT77 QGEMKFEVEN87 LILHKDYSAD97 TLAHHNDIAL105 LKIRSKEGRC 111 AQPSRTIQTI121 CLPSMYNDPQ131 FGTSCEITGF141 GKEASTDYLY151 PEQLKMTVVK 161 LISHRECQQP170A HYYGSEVTTK179 MLCAADPQWK187 TDSCQGDSGG197 PLVCSLQGRM 207 TLTGIVSWGR217 GCALKDKPGV227 YTRVSHFLPW237 IRSHT
|
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|
|
HIS57
4.113
ASP189
1.958
SER190
1.880
CYS191
3.016
GLN192
2.590
GLY193
4.615
ASP194
4.477
SER195
2.897
VAL213
2.293
SER214
3.365
TRP215
3.193
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal Structure and Binding Epitopes of Urokinase-type Plasminogen Activator (C122A/N145Q/S195A) in complex with Inhibitors | ||||
| REF 2 | Crystals of the urokinase type plasminogen activator variant beta(c)-uPAin complex with small molecule inhibitors open the way towards structure-based drug design. J Mol Biol. 2000 Aug 11;301(2):465-75. | ||||
| REF 3 | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem Biol. 2000 Apr;7(4):299-312. | ||||
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