Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
UROK_HUMAN
Ligand General Information  Top
Ligand Name 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide Ligand Info
Canonical SMILES COC1=NC(=NC=C1C2=C(N=C(C(=N2)C(=O)N=C(N)N)N)N3CCCCCC3)OC
InChI 1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
InChIKey GYTXWTOJZQGKDP-UHFFFAOYSA-N
PubChem Compound ID 135393475
Drug Binding Sites of Target  Top
PDB ID: 5ZAJ      uPA-31F
Method X-ray diffraction Resolution 1.65 Å Mutation Yes [1]
PDB Sequence
IIGGEFTTIE
25
NQPWFAAIYR
35
RHRGGSVTYV
41
CGGSLISPCW
51
VISATHCFID
60A

YPKKEDYIVY
67
LGRSRLNSNT
77
QGEMKFEVEN
87
LILHKDYSAD
97
TLAHHNDIAL
105

LKIRSKEGRC
111
AQPSRTIQTI
121
ALPSMYNDPQ
131
FGTSCEITGF
141
GKEQSTDYLY
151

PEQLKMTVVK
161
LISHRECQQP
170A
HYYGSEVTTK
179
MLCAADPQWK
187
TDSCQGDSGG
197

PLVCSLQGRM
207
TLTGIVSWGR
217
GCALKDKPGV
227
YTRVSHFLPW
237
IRSHT
Residue
Distance (Å)
HIS57
4.127
HIS99
4.671
LYS143
4.306
SER146
3.834
TYR172
4.737
ASP189
2.971
SER190
2.874
CYS191
3.547
GLN192
3.310
GLY193
4.970
SER195
3.095
VAL213
3.759
Residue
Distance (Å)
SER214
4.006
TRP215
3.928
GLY216
3.418
ARG217
3.016
GLY219
2.805
CYS220
3.482
ALA221
4.438
LYS224
4.123
PRO225
3.980
GLY226
3.262
VAL227
4.682
PDB ID: 6L04      Crystal structure of uPA_H99Y in complex with 31F
Method X-ray diffraction Resolution 2.21 Å Mutation Yes [2]
PDB Sequence
IIGGEFTTIE
25
NQPWFAAIYR
35
RHRGGSVTYV
41
CGGSLISPCW
51
VISATHCFID
60A

YPKKEDYIVY
67
LGRSRLNSNT
77
QGEMKFEVEN
87
LILHKDYSAD
97
TLAYHNDIAL
105

LKIRSKEGRC
111
AQPSRTIQTI
121
ALPSMYNDPQ
131
FGTSCEITGF
141
GKEQSTDYLY
151

PEQLKMTVVK
161
LISHRECQQP
170A
HYYGSEVTTK
179
MLCAADPQWK
187
TDSCQGDSGG
197

PLVCSLQGRM
207
TLTGIVSWGR
217
GCALKDKPGV
227
YTRVSHFLPW
237
IRSHT
Residue
Distance (Å)
HIS57
4.141
TYR99
3.472
LYS143
4.223
SER146
3.322
TYR172
4.895
ASP189
2.812
SER190
2.951
CYS191
3.603
GLN192
3.253
SER195
2.965
VAL213
3.797
SER214
4.007
Residue
Distance (Å)
TRP215
3.680
GLY216
3.159
ARG217
3.030
GLY219
2.884
CYS220
3.546
ALA221
4.317
LYS224
4.165
PRO225
4.108
GLY226
3.321
VAL227
4.616
TYR228
4.886
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 31F

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