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 | 4-iodobenzo[b]thiophene 2-carboxamidine | Ligand Info | |||
| Canonical SMILES | C1=CC2=C(C=C(S2)C(=[NH2+])N)C(=C1)I | ||||
| InChI | 1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1 | ||||
| InChIKey | YERQOXAYAFWFEJ-UHFFFAOYSA-O | ||||
| PubChem Compound ID | 1746 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1C5X STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| 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 IRSHTKEE
|
|||||
|
|
HIS57
3.273
TYR172
4.431
ASP189
1.993
SER190
2.111
CYS191
2.941
GLN192
1.964
GLY193
4.062
ASP194
4.545
SER195
2.385
VAL213
2.982
SER214
3.371
TRP215
3.093
|
|||||
| PDB ID: 1O5B Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| 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 TDACQGDSGG197 PLVCSLQGRM 207 TLTGIVSWGR217 GCALKDKPGV227 YTRVSHFLPW237 IRSHT
|
|||||
|
|
HIS57
3.360
TYR172
4.542
ASP189
2.023
ALA190
2.093
CYS191
2.991
GLN192
2.051
GLY193
4.094
ASP194
4.641
SER195
2.284
VAL213
3.191
SER214
3.381
TRP215
3.017
|
|||||
| PDB ID: 1C5W STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [1] |
| 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 IRSHTKEE
|
|||||
|
|
HIS57
3.089
TYR172
4.342
ASP189
1.964
SER190
1.993
CYS191
2.999
GLN192
1.880
GLY193
4.069
ASP194
4.679
SER195
2.362
VAL213
3.026
SER214
3.271
TRP215
3.113
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
| REF 2 | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA). J Mol Biol. 2004 Nov 19;344(2):527-47. | ||||
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