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 6-[N-(4-(Aminomethyl)phenyl)carbamyl]-2-naphthalenecarboxamidine Ligand Info
Canonical SMILES C1=CC(=CC=C1CN)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=N)N
InChI 1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
InChIKey NLBDETRVUYOIHQ-UHFFFAOYSA-N
PubChem Compound ID 447733
Drug Binding Sites of Target  Top
PDB ID: 4FUC      Crystal Structure of the Urokinase
Method X-ray diffraction Resolution 1.72 Å Mutation Yes [1]
PDB Sequence
IIGGEFTTIE
10
NQPWFAAIYR
20
RHRGGSVTYV
30
CGGSLISPCW
40
VISATHCFID
50

YPKKEDYIVY
60
LGRSRLNSNT
70
QGEMKFEVEN
80
LILHKDYSAD
90
TLAHHNDIAL
100

LKIRSKEGRC
110
AQPSRTIQTI
120
ALPSMYNDPQ
130
FGTSCEITGF
140
GKEQSTDYLY
150

PEQLKMTVVK
160
LISHRECQQP
170
HYYGSEVTTK
180
MLCAADPQWK
190
TDSCQGDSGG
200

PLVCSLQGRM
210
TLTGIVSWGR
220
GCALKDKPGV
230
YTRVSHFLPW
240
IRSHTK
Residue
Distance (Å)
HIS46
2.551
CYS47
4.573
ILE49
3.081
ASP50
2.860
TYR87
3.670
ALA89
4.443
HIS94
2.219
TYR173
4.791
ASP192
1.994
SER193
2.536
CYS194
2.905
GLN195
2.611
GLY196
4.815
SER198
2.506
Residue
Distance (Å)
VAL216
2.517
SER217
3.122
TRP218
2.886
GLY219
2.778
ARG220
4.096
GLY221
1.874
CYS222
2.508
ALA223
2.995
LEU224
4.539
LYS227
4.066
PRO228
4.290
GLY229
2.454
VAL230
3.679
TYR231
3.976
PDB ID: 1OWH      Substituted 2-Naphthamidine Inhibitors of Urokinase
Method X-ray diffraction Resolution 1.61 Å Mutation No [2]
PDB Sequence
IIGGEFTTIE
10
NQPWFAAIYR
20
RHRGGSVTYV
32
CGGSLMSPCW
48
VISATHCFID
58

YPKKEDYIVY
70
LGRSRLNSNT
82
QGEMKFEVEN
92
LILHKDYSAD
102
TLAHHNDIAL
112

LKIRSKEGRC
122
AQPSRTIQTI
132
CLPSMYNDPQ
142
FGTSCEITGF
152
GKEQSTDYLY
162

PEQLKMTVVK
173
LISHRECQQP
183
HYYGSEVTTK
193
MLCAADPQWK
203
TDSCQGDSGG
213

PLVCSLQGRM
223
TLTGIVSWGR
233
GCALKDKPGV
243
YTRVSHFLPW
253
IRSHT
Residue
Distance (Å)
HIS54
3.252
ILE57
4.846
ASP58
3.391
TYR99
4.840
HIS106
3.600
ASP205
2.939
SER206
2.913
CYS207
3.992
GLN208
2.769
SER211
3.372
VAL229
3.868
SER230
4.047
Residue
Distance (Å)
TRP231
3.797
GLY232
3.961
ARG233
4.685
GLY234
2.675
CYS235
3.792
ALA236
4.589
LYS240
4.840
PRO241
4.734
GLY242
3.488
VAL243
4.964
TYR244
4.728
References  Top
REF 1 Crystal Structure of the Urokinase
REF 2 Identification of novel binding interactions in the development of potent, selective 2-naphthamidine inhibitors of urokinase. Synthesis, structural analysis, and SAR of N-phenyl amide 6-substitution. J Med Chem. 2004 Jan 15;47(2):303-24.

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