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 | 1,3,5-Tris(bromomethyl)benzene | Ligand Info | |||
| Canonical SMILES | C1=C(C=C(C=C1CBr)CBr)CBr | ||||
| InChI | 1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2 | ||||
| InChIKey | GHITVUOBZBZMND-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 530258 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3QN7 Potent and selective bicyclic peptide inhibitor (UK18) of human urokinase-type plasminogen activator(uPA) | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
IIGGEFTTIE
10 NQPWFAAIYR20 RHRGGSVTYV30 CGGSLISPCW40 VISATHCFID50A YPKKEDYIVY 60 LGRSRLNSNT70 QGEMKFEVEN80 LILHKDYSAD90 TLAHHNDIAL100 LKIRSKEGRC 110 AQPSRTIQTI120 ALPSMYNDPQ130 FGTSCEITGF140 GKEQSTDYLY150 PEQLKMTVVK 160 LISHRECQQP170A HYYGSEVTTK180 MLCAADPQWK190 TDSCQGDSGG200 PLVCSLQGRM 210 TLTGIVSWGR220 GCALKDKPGV230 YTRVSHFLPW240 IRSHT
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| PDB ID: 4MNW Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK749 | ||||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | Yes | [2] |
| 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
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| PDB ID: 4JK5 Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Ser) | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [3] |
| 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
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| PDB ID: 4JK6 Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba) | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| 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
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Bicyclic peptide inhibitor reveals large contact interface with a protease target. ACS Chem Biol. 2012 May 18;7(5):817-21. | ||||
| REF 2 | Peptide ligands stabilized by small molecules. Angew Chem Int Ed Engl. 2014 Feb 3;53(6):1602-6. | ||||
| REF 3 | Improving binding affinity and stability of peptide ligands by substituting glycines with D-amino acids. Chembiochem. 2013 Jul 22;14(11):1316-22. | ||||
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