Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T81850 | Target Info | |||
| Target Name | Squalene synthetase (FDFT1) | ||||
| Synonyms | Squalene synthase; SS; SQS; Farnesyl-diphosphate farnesyltransferase; FPP:FPP farnesyltransferase | ||||
| Target Type | Discontinued Target | ||||
| Gene Name | FDFT1 | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: ER-119884 | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand, ER119884 | PDB:3WCM | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IVTLMMDATN330 MPAVKAIIYQ340 YMEEIYHRIP 350 DSNPSSSKTR360 QIISTIRTQ
|
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|
PHE54
3.839
ILE58
3.753
VAL69
3.711
PHE72
4.138
TYR73
3.286
LEU76
3.364
ARG77
3.233
ASP80
3.033
VAL175
4.272
ALA176
3.540
VAL179
3.555
GLY180
3.465
|
|||||
| Ligand Name: Squalestatin 1 | Ligand Info | |||||
| Structure Description | Crystal structure of the human squalene synthase in complex with zaragozic acid A | PDB:3VJC | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [2] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQ
|
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|
|
THR50
2.760
SER51
2.590
ARG52
2.770
SER53
2.859
PHE54
3.330
ILE58
3.925
VAL69
4.000
PHE72
4.314
TYR73
2.683
LEU76
4.038
ARG77
2.832
ASP80
3.521
LYS117
3.096
ASP118
4.533
MET150
3.712
|
|||||
| Ligand Name: PMID22464687C15a | Ligand Info | |||||
| Structure Description | HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acetic acid | PDB:3V66 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D3A or .D3A2 or .D3A3 or :3D3A;style chemicals stick;color identity;select .A:51 or .A:53 or .A:54 or .A:69 or .A:72 or .A:73 or .A:76 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:276 or .A:288 or .A:289 or .A:291 or .A:292 or .A:295 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER51
4.869
SER53
2.428
PHE54
3.244
VAL69
4.306
PHE72
4.742
TYR73
3.614
LEU76
3.868
ALA176
4.181
VAL179
3.659
GLY180
3.501
LEU183
3.407
SER184
4.186
PHE187
4.178
|
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| Ligand Name: (3r)-3-({2-Benzyl-6-[(3r,4s)-3-Hydroxy-4-Methoxypyrrolidin-1-Yl]pyridin-3-Yl}ethynyl)-1-Azabicyclo[2.2.2]octan-3-Ol | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand,E5700 | PDB:3WCJ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5S or .E5S2 or .E5S3 or :3E5S;style chemicals stick;color identity;select .A:54 or .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:150 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:276 or .A:288 or .A:289 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE54
3.713
ILE58
3.693
VAL69
3.721
PHE72
4.307
TYR73
3.668
LEU76
3.685
ARG77
4.347
ASP80
3.256
MET150
4.267
VAL175
2.661
ALA176
3.803
VAL179
3.450
GLY180
4.078
|
|||||
| Ligand Name: Hydrogen [(1s)-2-(3-Decyl-1h-Imidazol-3-Ium-1-Yl)-1-Phosphonoethyl]phosphonate | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand,BPH1218 | PDB:3WCF | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRTQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BH8 or .BH82 or .BH83 or :3BH8;style chemicals stick;color identity;select .A:54 or .A:73 or .A:76 or .A:77 or .A:80 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:276 or .A:288 or .A:289 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE54
4.180
TYR73
3.653
LEU76
3.547
ARG77
2.711
ASP80
2.598
VAL175
3.893
ALA176
3.946
VAL179
3.891
GLY180
3.712
LEU183
3.199
SER184
4.545
|
|||||
| Ligand Name: Hydrogen [(1r)-2-(3-Pentadecyl-1h-Imidazol-3-Ium-1-Yl)-1-Phosphonoethyl]phosphonate | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand,BPH1344 | PDB:3WCL | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BH3 or .BH32 or .BH33 or :3BH3;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:73 or .A:76 or .A:77 or .A:80 or .A:117 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:276 or .A:288 or .A:289 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR50
3.707
SER51
3.266
ARG52
2.514
SER53
3.028
PHE54
3.286
TYR73
3.448
LEU76
3.679
ARG77
2.970
ASP80
3.078
LYS117
4.569
VAL175
3.571
ALA176
3.802
|
|||||
| Ligand Name: Hydrogen [(1r)-1-Hydroxy-2-(3-Pentadecyl-1h-Imidazol-3-Ium-1-Yl)-1-Phosphonoethyl]phosphonate | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand,BPH1325 | PDB:3WCI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BH5 or .BH52 or .BH53 or :3BH5;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:73 or .A:76 or .A:77 or .A:80 or .A:117 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:218 or .A:276 or .A:288 or .A:289 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR50
3.453
SER51
3.412
ARG52
2.461
SER53
2.518
PHE54
4.462
TYR73
2.878
LEU76
4.125
ARG77
2.885
ASP80
3.414
LYS117
4.978
VAL175
3.457
ALA176
3.772
VAL179
3.689
|
|||||
| Ligand Name: Hydrogen [(1r)-2-(3-Decyl-1h-Imidazol-3-Ium-1-Yl)-1-Hydroxy-1-Phosphonoethyl]phosphonate | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand BPH1237 | PDB:3WCH | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8PH or .8PH2 or .8PH3 or :38PH;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:84 or .A:117 or .A:118 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:218 or .A:219 or .A:276 or .A:288 or .A:289 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR50
2.928
SER51
3.532
ARG52
3.185
SER53
2.887
PHE54
3.534
ILE58
4.800
VAL69
3.670
PHE72
3.884
TYR73
3.649
LEU76
4.181
ARG77
2.598
ASP80
3.340
ASP84
2.526
LYS117
4.025
ASP118
4.768
VAL175
3.326
ALA176
3.374
|
|||||
| Ligand Name: 2-(4-Phenoxyphenoxy)ethyl Thiocyanate | Ligand Info | |||||
| Structure Description | The complex structure of HsSQS wtih ligand, WC-9 | PDB:3WCD | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRTQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RWY or .RWY2 or .RWY3 or :3RWY;style chemicals stick;color identity;select .A:54 or .A:73 or .A:76 or .A:77 or .A:80 or .A:175 or .A:176 or .A:177 or .A:179 or .A:180 or .A:183 or .A:207 or .A:208 or .A:211 or .A:212 or .A:276 or .A:288 or .A:289 or .A:290 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE54
4.337
TYR73
3.730
LEU76
4.009
ARG77
3.976
ASP80
3.810
VAL175
3.773
ALA176
2.915
GLY177
4.650
VAL179
3.451
GLY180
3.385
LEU183
3.751
|
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| Ligand Name: N-[(2z)-3,7-Dimethylocta-2,6-Dien-1-Yl]-N'-[(1r,3s,5r,7r)-Tricyclo[3.3.1.1~3,7~]dec-2-Yl]ethane-1,2-Diamine | Ligand Info | |||||
| Structure Description | The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts Synergistically with Posaconazole | PDB:3WSA | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IVTLMMDATN330 MPAVKAIIYQ340 YMEEIYHRIP 350 DSNPSSSKTR360 QIISTIRTQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RWZ or .RWZ2 or .RWZ3 or :3RWZ;style chemicals stick;color identity;select .A:54 or .A:73 or .A:76 or .A:77 or .A:80 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:276 or .A:288 or .A:289 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE54
4.120
TYR73
3.768
LEU76
3.806
ARG77
4.010
ASP80
3.208
VAL175
4.404
ALA176
3.737
VAL179
4.066
GLY180
3.383
LEU183
3.617
SER184
4.206
|
|||||
| Ligand Name: Farnesyl thiopyrophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the human squalene synthase in complex with farnesyl thiopyrophosphate and magnesium ion | PDB:3WEG | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [5] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FPS or .FPS2 or .FPS3 or :3FPS;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:83 or .A:84 or .A:150 or .A:154 or .A:171 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:228 or .A:230 or .A:276 or .A:288 or .A:289 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR50
3.655
SER51
2.818
ARG52
4.347
SER53
3.116
PHE54
3.402
ILE58
4.182
VAL69
3.815
PHE72
3.989
TYR73
2.993
LEU76
3.660
ARG77
2.610
ASP80
2.865
GLU83
4.330
ASP84
3.473
MET150
4.814
MET154
4.460
TYR171
4.720
VAL175
3.017
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: {(1r,2r,3r)-2-[(3e)-4,8-Dimethylnona-3,7-Dien-1-Yl]-2-Methyl-3-[(1e,5e)-2,6,10-Trimethylundeca-1,5,9-Trien-1-Yl]cyclopropyl}methyl Trihydrogen Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the human squalene synthase Y73A mutant in complex with presqualene pyrophosphate | PDB:3WEI | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [5] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFALV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PS7 or .PS72 or .PS73 or :3PS7;style chemicals stick;color identity;select .A:50 or .A:51 or .A:54 or .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:83 or .A:84 or .A:150 or .A:154 or .A:171 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:219 or .A:223 or .A:228 or .A:276 or .A:288 or .A:289 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR50
4.892
SER51
3.284
PHE54
3.489
ILE58
3.728
VAL69
4.619
PHE72
4.392
ALA73
3.180
LEU76
3.623
ARG77
3.524
ASP80
2.902
GLU83
4.664
ASP84
3.305
MET150
4.170
MET154
3.567
TYR171
4.595
VAL175
2.860
ALA176
3.923
VAL179
3.826
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2r,3r)-2-(Carboxymethoxy)-4-{[5-(Naphthalen-2-Yl)pentyl]amino}-3-{[5-(Naphthalen-2-Yl)pentyl]oxy}-4-Oxobutanoic Acid | Ligand Info | |||||
| Structure Description | Human Squalene synthase in complex with (2R,3R)-2-Carboxymethoxy-3-[5-(2-naphthalenyl)pentyl]aminocarbonyl-3-[5-(2-naphthalenyl)pentyloxy]propionic acid | PDB:3Q30 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSAAVI58 QALDGEMRNA68 VCIFYLVLRA78 LDTLEDDMTI88 SVEKKVPLLH 98 NFHSFLYQPD108 WRFMESKEKD118 RQVLEDFPTI128 SLEFRNLAEK138 YQTVIADICR 148 RMGIGMAEFL158 DKHVTSEQEW168 DKYCHYVAGL178 VGIGLSRLFS188 ASEFEDPLVG 198 EDTERANSMG208 LFLQKTNIIR218 DYLEDQQGGR228 EFWPQEVWSR238 YVKKLGDFAK 248 PENIDLAVQC258 LNELITNALH268 HIPDVITYLS278 RLRNQSVFNF288 CAIPQVMAIA 298 TLAACYNNQQ308 VFKGAVKIRK318 GQAVTLMMDA328 TNMPAVKAII338 YQYMEEIYHR 348 IPDSDPSSSK358 TRQIISTIRT368
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D61 or .D612 or .D613 or :3D61;style chemicals stick;color identity;select .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:83 or .A:84 or .A:150 or .A:154 or .A:171 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:288 or .A:289 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE58
4.405
VAL69
4.065
PHE72
3.984
TYR73
3.255
LEU76
3.741
ARG77
2.622
ASP80
2.943
GLU83
4.244
ASP84
3.044
MET150
3.980
MET154
3.843
TYR171
3.528
VAL175
3.020
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| Ligand Name: (3r)-1-{4-[{4-Chloro-2-[(S)-(2-Chlorophenyl)(Hydroxy)methyl]phenyl}(2,2-Dimethylpropyl)amino]-4-Oxobutanoyl}piperidine-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid | PDB:3ASX | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D99 or .D992 or .D993 or :3D99;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:54 or .A:69 or .A:72 or .A:73 or .A:76 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:288 or .A:289 or .A:291 or .A:292 or .A:295 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER51
4.188
ARG52
4.422
SER53
3.431
PHE54
3.372
VAL69
4.654
PHE72
4.556
TYR73
3.711
LEU76
4.196
VAL175
4.116
ALA176
3.803
VAL179
3.698
GLY180
4.211
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| Ligand Name: N-{[(3r,5s)-7-Chloro-5-(2,3-Dimethoxyphenyl)-1-(2,2-Dimethylpropyl)-2-Oxo-1,2,3,5-Tetrahydro-4,1-Benzoxazepin-3-Yl]acetyl}-L-Aspartic Acid | Ligand Info | |||||
| Structure Description | Human Squalene synthase in complex with N-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepine-3-acetyl]-L-aspartic acid | PDB:3Q2Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D9A or .D9A2 or .D9A3 or :3D9A;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:54 or .A:69 or .A:72 or .A:73 or .A:76 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:187 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:218 or .A:276 or .A:288 or .A:289 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER51
3.352
ARG52
4.366
SER53
4.475
PHE54
3.716
VAL69
4.251
PHE72
4.493
TYR73
3.562
LEU76
3.912
VAL175
3.909
ALA176
3.938
VAL179
3.811
GLY180
3.531
LEU183
3.264
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| Ligand Name: N-{2-[trans-7-Chloro-1-(2,2-dimethyl-propyl)-5-naphthalen-1-YL-2-oxo-1,2,3,5-tetrahydro-benzo[E] [1,4]oxazepin-3-YL]-acetyl}-aspartic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN SQUALENE SYNTHASE | PDB:1EZF | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [7] |
| PDB Sequence |
NSLKTCYKYL
47 NQTSRSFAAV57 IQALDGEMRN67 AVCIFYLVLR77 ALDTLEDDMT87 ISVEKKVPLL 97 HNFHSFLYQP107 DWRFMESKEK117 DRQVLEDFPT127 ISLEFRNLAE137 KYQTVIADIC 147 RRMGIGMAEF157 LDKHVTSEQE167 WDKYCHYVAG177 LVGIGLSRLF187 SASEFEDPLV 197 GEDTERANSM207 GLFLQKTNII217 RDYLEDQQGG227 REFWPQEVWS237 RYVKKLGDFA 247 KPENIDLAVQ257 CLNELITNAL267 HHIPDVITYL277 SRLRNQSVFN287 FCAIPQVMAI 297 ATLAACYNNQ307 QVFKGAVKID327 ATNMPAVKAI337 IYQYMEEIYH347 RIPDSDPSSS 357 KTRQIISTIR367 TQN
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN0 or .IN02 or .IN03 or :3IN0;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:69 or .A:72 or .A:73 or .A:76 or .A:80 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:288 or .A:289 or .A:292 or .A:293 or .A:295; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR50
4.688
SER51
4.234
ARG52
3.074
SER53
3.261
PHE54
3.508
VAL69
4.323
PHE72
3.859
TYR73
3.447
LEU76
3.817
ASP80
4.852
VAL175
4.087
ALA176
3.412
VAL179
3.945
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| Ligand Name: (1r)-4-(3-Phenoxyphenyl)-1-Phosphonobutane-1-Sulfonic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of the human squalene synthase complexed with BPH-652 | PDB:3LEE | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [8] |
| PDB Sequence |
SSSLKTCYKY
46 LNQTSRSFAA56 VIQALDGEMR66 NAVCIFYLVL76 RALDTLEDDM86 TISVEKKVPL 96 LHNFHSFLYQ106 PDWRFMESKE116 KDRQVLEDFP126 TISLEFRNLA136 EKYQTVIADI 146 CRRMGIGMAE156 FLDKHVTSEQ166 EWDKYCHYVA176 GLVGIGLSRL186 FSASEFEDPL 196 VGEDTERANS206 MGLFLQKTNI216 IRDYLEDQQG226 GREFWPQEVW236 SRYVKKLGDF 246 AKPENIDLAV256 QCLNELITNA266 LHHIPDVITY276 LSRLRNQSVF286 NFCAIPQVMA 296 IATLAACYNN306 QQVFKGAVKI316 DATNMPAVKA336 IIYQYMEEIY346 HRIPDSDPSS 356 SKTRQIISTI366 RTQN
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B65 or .B652 or .B653 or :3B65;style chemicals stick;color identity;select .A:54 or .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:80 or .A:83 or .A:84 or .A:150 or .A:154 or .A:171 or .A:175 or .A:179 or .A:183 or .A:212 or .A:219 or .A:228 or .A:288; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Squalene synthase as a target for Chagas disease therapeutics. PLoS Pathog. 2014 May 1;10(5):e1004114. | ||||
| REF 2 | Binding modes of zaragozic acid A to human squalene synthase and staphylococcal dehydrosqualene synthase. J Biol Chem. 2012 May 25;287(22):18750-7. | ||||
| REF 3 | Discovery of novel tricyclic compounds as squalene synthase inhibitors. Bioorg Med Chem. 2012 May 1;20(9):3072-93. | ||||
| REF 4 | The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts Synergistically with Posaconazole | ||||
| REF 5 | Structural insights into the catalytic mechanism of human squalene synthase. Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):231-41. | ||||
| REF 6 | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors. Bioorg Med Chem. 2011 Mar 15;19(6):1930-49. | ||||
| REF 7 | Crystal structure of human squalene synthase. A key enzyme in cholesterol biosynthesis. J Biol Chem. 2000 Sep 29;275(39):30610-7. | ||||
| REF 8 | Mechanism of Action (and Inhibition) of Head-to-Head Terpene Synthases: A Structural Investigation | ||||
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