Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T31543 Target Info
Target Name Suppressor of tumorigenicity 14 protein (ST14)
Synonyms Tumor-associated differentially-expressed gene 15 protein; Tumor associated differentially-expressed gene-15 protein; TADG15; Serine protease TADG-15; Serine protease 14; SNC19; Prostamin; PRSS14; Membrane-type serine protease 1; Membrane type serine protease 1; Matriptase; MT-SP1
Target Type Patented-recorded Target
Gene Name ST14
Biochemical Class Peptidase
UniProt ID
ST14_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Glutathione Ligand Info
Structure Description Crystal Structure of MT-SP1 in complex with benzamidine PDB:3P8G
Method X-ray diffraction Resolution 1.20 Å Mutation Yes [1]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVIQQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Residue
Distance (Å)
TRP29
3.663
ARG119
2.734
PRO120
2.905
ILE121
3.853
Residue
Distance (Å)
CYS122
2.143
GLY205
4.289
ARG206
3.482
ILE207
2.829
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: Benzamidine Ligand Info
Structure Description Crystal Structure of MT-SP1 in complex with benzamidine PDB:3P8G
Method X-ray diffraction Resolution 1.20 Å Mutation Yes [1]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVIQQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Residue
Distance (Å)
ASP189
3.189
SER190
2.333
CYS191
3.311
GLN192
3.955
ASP194
4.479
SER195
3.204
VAL213
3.282
SER214
4.322
Residue
Distance (Å)
TRP215
3.392
GLY216
3.460
GLY219
2.853
CYS220
3.483
ALA221
4.905
PRO225
4.557
GLY226
2.696
VAL227
3.897
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 2-nas-phe(3-am)-4-(2-guanidinoethyl)piperidine Ligand Info
Structure Description Crystal Structure of Matriptase with Inhibitor CJ-730 PDB:2GV6
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .730 or .7302 or .7303 or :3730;style chemicals stick;color identity;select .A:57 or .A:99 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS57
3.795
PHE99
3.452
TYR146
3.317
ASP189
2.764
SER190
2.958
CYS191
3.621
GLN192
3.508
SER195
3.614
VAL213
3.868
SER214
3.803
TRP215
3.423
Residue
Distance (Å)
GLY216
2.861
ASP217
3.761
GLY219
2.786
CYS220
3.664
ALA221
4.512
LYS224
4.764
PRO225
4.868
GLY226
3.113
VAL227
4.532
TYR228
4.358
Ligand Name: Phenyl (4-Carbamimidoylbenzyl)phosphonate Ligand Info
Structure Description Crystal Structure of MT-SP1 bound to Benzamidine Phosphonate Inhibitor PDB:3NCL
Method X-ray diffraction Resolution 1.19 Å Mutation Yes [3]
PDB Sequence
VVGGTDADEG
20
EWPWQVSLHA
30
LGQGHICGAS
40
LISPNWLVSA
50
AHCYIDDRGF
60

RYSDPTQWTA
70
FLGLHDQSQR
80
SAPGVQERRL
90
KRIISHPFFN
100
DFTFDYDIAL
110

LELEKPAEYS
120
SMVRPISLPD
130
ASHVFPAGKA
140
IWVTGWGHTQ
150
YGGTGALILQ
167

KGEIRVINQT
177
TCENLLPQQI
187
TPRMMCVGFL
197
SGGVDSCQGD
207
SGGPLSSVEA
217

DGRIFQAGVV
227
SWGDGCAQRN
237
KPGVYTRLPL
247
FRDWIKENTG
257
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CCZ or .CCZ2 or .CCZ3 or :3CCZ;style chemicals stick;color identity;select .A:35 or .A:36 or .A:37 or .A:52 or .A:53 or .A:104 or .A:202 or .A:203 or .A:204 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:227 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:234 or .A:238 or .A:240 or .A:241 or .A:242; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS35
4.911
ILE36
2.465
CYS37
3.399
HIS52
2.285
CYS53
4.952
PHE104
4.214
ASP202
2.388
SER203
2.118
CYS204
2.910
GLN205
2.538
GLY206
1.827
ASP207
2.366
SER208
1.472
Residue
Distance (Å)
GLY209
4.350
VAL227
2.660
SER228
3.060
TRP229
2.802
GLY230
2.886
ASP231
4.673
GLY232
2.212
CYS233
2.527
ALA234
3.642
LYS238
4.902
GLY240
2.770
VAL241
3.686
TYR242
4.251
Ligand Name: 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea Ligand Info
Structure Description Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) PDB:6T9T
Method X-ray diffraction Resolution 1.69 Å Mutation Yes [4]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPISLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVED
204A

GRIFQAGVVS
214
WGDGCAQRNK
224
PGVYTRLPLF
234
RDWIKENTGV
244
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MXH or .MXH2 or .MXH3 or :3MXH;style chemicals stick;color identity;select .A:57 or .A:58 or .A:60 or .A:60B or .A:60A or .A:94 or .A:96 or .A:97 or .A:98 or .A:99 or .A:146 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS57
2.407
CYS58
4.911
ILE60
3.441
ASP60B
3.060
ASP60A
4.845
PHE94
4.091
ASP96
3.446
PHE97
3.625
THR98
3.599
PHE99
2.507
TYR146
2.903
GLN175
2.807
ASP189
2.891
SER190
3.013
CYS191
3.003
Residue
Distance (Å)
GLN192
3.369
GLY193
4.857
ASP194
4.754
SER195
3.527
VAL213
3.345
SER214
3.821
TRP215
2.681
GLY216
2.439
ASP217
3.204
GLY219
2.218
CYS220
2.874
ALA221
4.117
GLY226
2.755
VAL227
3.881
TYR228
4.369
Ligand Name: 3-({(2s)-3-[4-(2-Aminoethyl)piperidin-1-Yl]-2-[(Naphthalen-2-Ylsulfonyl)amino]-3-Oxopropyl}oxy)benzenecarboximidamide Ligand Info
Structure Description CRYSTAL STRUCTURE of MATRIPTASE in COMPLEX WITH INHIBITOR PDB:4R0I
Method X-ray diffraction Resolution 1.90 Å Mutation No [5]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KM or .3KM2 or .3KM3 or :33KM;style chemicals stick;color identity;select .A:57 or .A:97 or .A:99 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS57
4.072
PHE97
4.354
PHE99
3.650
TYR146
3.797
ASP189
2.714
SER190
2.929
CYS191
3.423
GLN192
2.969
GLY193
4.960
SER195
3.654
VAL213
3.758
Residue
Distance (Å)
SER214
3.532
TRP215
3.474
GLY216
2.936
ASP217
3.681
GLY219
2.703
CYS220
3.482
ALA221
4.672
GLY226
3.208
VAL227
4.436
TYR228
4.463
Ligand Name: 4,4'-[(3-{[(4-Fluorophenyl)sulfonyl]amino}pyridine-2,6-Diyl)bis(Oxy)]dibenzenecarboximidamide Ligand Info
Structure Description Crystal Structure of Matriptase in complex with Inhibitor PDB:4JZ1
Method X-ray diffraction Resolution 1.90 Å Mutation No [6]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F4D or .F4D2 or .F4D3 or :3F4D;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:60G or .A:97 or .A:98 or .A:99 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:224 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE41
4.113
CYS42
3.773
HIS57
3.120
CYS58
4.152
TYR60G
4.920
PHE97
2.790
THR98
3.516
PHE99
3.417
GLN175
3.579
ASP189
2.780
SER190
2.963
CYS191
3.873
GLN192
3.074
GLY193
2.836
Residue
Distance (Å)
ASP194
4.736
SER195
3.043
VAL213
3.967
SER214
3.803
TRP215
2.987
GLY216
3.574
ASP217
4.638
GLY219
2.909
CYS220
3.607
ALA221
4.595
LYS224
4.894
GLY226
3.216
VAL227
4.465
TYR228
4.516
Ligand Name: N-(Trans-4-Aminocyclohexyl)-3,5-Bis(4-Carbamimidoylphenoxy)benzamide Ligand Info
Structure Description Crystal structure of matriptase in complex with inhibitor PDB:4O9V
Method X-ray diffraction Resolution 1.90 Å Mutation No [7]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NT4 or .NT42 or .NT43 or :3NT4;style chemicals stick;color identity;select .A:57 or .A:60 or .A:60A or .A:97 or .A:98 or .A:99 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS57
3.420
ILE60
3.369
ASP60A
4.914
PHE97
3.650
THR98
3.953
PHE99
3.515
GLN175
2.980
ASP189
2.671
SER190
2.990
CYS191
3.911
GLN192
3.662
SER195
3.260
Residue
Distance (Å)
VAL213
3.777
SER214
3.756
TRP215
3.433
GLY216
3.564
ASP217
4.867
GLY219
2.764
CYS220
3.511
ALA221
4.578
GLY226
3.180
VAL227
4.468
TYR228
4.541
Ligand Name: (2S)-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-3-methyl-2-[[(2S)-2-(3-phenylpropanoylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]butanamide Ligand Info
Structure Description Crystal structure of Matriptase1 in complex with a peptidomimetic benzothiazole PDB:6N4T
Method X-ray diffraction Resolution 1.95 Å Mutation No [8]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KD7 or .KD72 or .KD73 or :3KD7;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:97 or .A:98 or .A:99 or .A:146 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:224 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE41
4.261
CYS42
4.033
HIS57
2.739
CYS58
4.333
PHE97
3.837
THR98
4.386
PHE99
3.500
TYR146
3.493
GLN175
3.570
ASP189
2.733
SER190
2.885
CYS191
3.471
GLN192
2.945
GLY193
2.703
Residue
Distance (Å)
ASP194
3.194
SER195
1.397
VAL213
3.969
SER214
3.026
TRP215
3.440
GLY216
2.803
ASP217
3.651
GLY219
2.866
CYS220
3.654
ALA221
4.486
LYS224
4.967
GLY226
3.439
VAL227
4.683
TYR228
4.449
Ligand Name: Tris-hydroxymethyl-methyl-ammonium Ligand Info
Structure Description Crystal structure of Matriptase1 in complex with a peptidomimetic benzothiazole PDB:6N4T
Method X-ray diffraction Resolution 1.95 Å Mutation No [8]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .144 or .1442 or .1443 or :3144;style chemicals stick;color identity;select .A:16 or .A:18 or .A:19 or .A:20 or .A:21 or .A:144 or .A:152 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL16
4.686
GLY18
4.957
GLY19
2.202
THR20
3.610
Residue
Distance (Å)
ASP21
3.363
THR144
3.855
ALA152
4.864
GLN156
2.022
Ligand Name: 4,4'-[{3-[(Naphthalen-2-Ylsulfonyl)amino]pyridine-2,6-Diyl}bis(Oxy)]dibenzenecarboximidamide Ligand Info
Structure Description Crystal Structure of Matriptase in complex with Inhibitor PDB:4JYT
Method X-ray diffraction Resolution 2.00 Å Mutation No [6]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N4A or .N4A2 or .N4A3 or :3N4A;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:59 or .A:60 or .A:60G or .A:64 or .A:99 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:224 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE41
3.045
CYS42
3.437
HIS57
3.438
CYS58
2.558
TYR59
4.486
ILE60
4.436
TYR60G
3.715
TRP64
4.414
PHE99
4.175
ASP189
2.780
SER190
2.834
CYS191
4.092
GLN192
3.122
GLY193
2.987
Residue
Distance (Å)
ASP194
4.822
SER195
3.105
VAL213
3.994
SER214
3.900
TRP215
3.506
GLY216
3.343
ASP217
4.598
GLY219
2.611
CYS220
3.553
ALA221
4.614
LYS224
4.976
GLY226
3.200
VAL227
4.491
TYR228
4.613
Ligand Name: N-(Trans-4-Aminocyclohexyl)-2,6-Bis(4-Carbamimidoylphenoxy)pyridine-4-Carboxamide Ligand Info
Structure Description Crystal Structure of Matriptase in complex with Inhibitor". PDB:4JZI
Method X-ray diffraction Resolution 2.00 Å Mutation No [6]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N4C or .N4C2 or .N4C3 or :3N4C;style chemicals stick;color identity;select .A:41 or .A:42 or .A:57 or .A:58 or .A:59 or .A:60 or .A:60G or .A:64 or .A:99 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE41
3.228
CYS42
4.064
HIS57
2.844
CYS58
3.078
TYR59
4.097
ILE60
4.148
TYR60G
4.451
TRP64
4.860
PHE99
2.985
GLN175
3.918
ASP189
2.988
SER190
2.585
CYS191
4.023
GLN192
4.059
Residue
Distance (Å)
GLY193
4.987
SER195
3.050
VAL213
3.919
SER214
3.723
TRP215
3.193
GLY216
3.440
ASP217
4.797
GLY219
2.910
CYS220
3.888
ALA221
4.990
GLY226
3.247
VAL227
4.373
TYR228
4.432
Ligand Name: (S)-4-(4-(3-(3-Carbamimidoylphenyl)-2-(2,4,6-triisopropylphenylsulfonamido)propanoyl)piperazine-1-carbonyl)piperidine-1-carboximidamide Ligand Info
Structure Description Structure of Matriptase in Complex with Inhibitor CJ-672 PDB:2GV7
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .672 or .6722 or .6723 or :3672;style chemicals stick;color identity;select .A:57 or .A:58 or .A:59 or .A:60 or .A:60G or .A:60A or .A:60B or .A:99 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS57
3.394
CYS58
3.650
TYR59
4.811
ILE60
2.624
TYR60G
3.236
ASP60A
3.754
ASP60B
4.143
PHE99
3.082
TYR146
3.688
ASP189
2.863
SER190
2.831
CYS191
3.714
GLN192
3.260
Residue
Distance (Å)
SER195
3.334
VAL213
3.587
SER214
3.633
TRP215
3.353
GLY216
3.033
ASP217
3.882
GLY219
2.795
CYS220
3.637
ALA221
4.644
GLY226
3.184
VAL227
4.498
TYR228
4.413
Ligand Name: N-(Trans-4-Aminocyclohexyl)-3,5-Bis[(3-Carbamimidoylbenzyl)oxy]benzamide Ligand Info
Structure Description Crystal structure of matriptase in complex with inhibitor PDB:4O97
Method X-ray diffraction Resolution 2.20 Å Mutation No [7]
PDB Sequence
VVGGTDADEG
25
EWPWQVSLHA
35
LGQGHICGAS
45
LISPNWLVSA
55
AHCYIDDRGF
60E

RYSDPTQWTA
66
FLGLHDQSQR
76
SAPGVQERRL
85
KRIISHPFFN
95
DFTFDYDIAL
105

LELEKPAEYS
115
SMVRPICLPD
125
ASHVFPAGKA
135
IWVTGWGHTQ
145
YGGTGALILQ
156

KGEIRVINQT
166
TCENLLPQQI
176
TPRMMCVGFL
185
SGGVDSCQGD
194
SGGPLSSVEA
204

DGRIFQAGVV
213
SWGDGCAQRN
223
KPGVYTRLPL
233
FRDWIKENTG
243
V
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NTX or .NTX2 or .NTX3 or :3NTX;style chemicals stick;color identity;select .A:57 or .A:60 or .A:60B or .A:60A or .A:97 or .A:98 or .A:99 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS57
4.167
ILE60
4.577
ASP60B
3.486
ASP60A
4.184
PHE97
3.936
THR98
3.305
PHE99
3.701
GLN175
2.529
ASP189
3.166
SER190
2.638
CYS191
3.509
GLN192
3.709
Residue
Distance (Å)
SER195
3.515
VAL213
3.821
SER214
4.254
TRP215
3.372
GLY216
3.438
ASP217
4.602
GLY219
2.718
CYS220
3.759
ALA221
4.991
GLY226
3.196
VAL227
4.229
TYR228
4.660
References  Top
REF 1 Structure of catalytic domain of Matriptase in complex with Sunflower trypsin inhibitor-1. BMC Struct Biol. 2011 Jun 22;11:30.
REF 2 Secondary amides of sulfonylated 3-amidinophenylalanine. New potent and selective inhibitors of matriptase. J Med Chem. 2006 Jul 13;49(14):4116-26.
REF 3 Peptide length and leaving-group sterics influence potency of peptide phosphonate protease inhibitors. Chem Biol. 2011 Jan 28;18(1):48-57.
REF 4 Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors. doi:10.1016/j.ejmech.2022.114437.
REF 5 Discovery of O-(3-carbamimidoylphenyl)-l-serine amides as matriptase inhibitors using a fragment-linking approach. Bioorg Med Chem Lett. 2015 Feb 1;25(3):616-20.
REF 6 Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors. ACS Med Chem Lett. 2013 Oct 7;4(12):1152-7.
REF 7 Structure-guided discovery of 1,3,5 tri-substituted benzenes as potent and selective matriptase inhibitors exhibiting in vivo antitumor efficacy. Bioorg Med Chem. 2014 Jun 15;22(12):3187-203.
REF 8 Discovery and Development of TMPRSS6 Inhibitors Modulating Hepcidin Levels in Human Hepatocytes. Cell Chem Biol. 2019 Nov 21;26(11):1559-1572.e9.

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