Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86528 | Target Info | |||
| Target Name | Geranyltranstransferase (FDPS) | ||||
| Synonyms | KIAA1293; Geranylgeranyl pyrophosphate synthase; Geranylgeranyl diphosphate synthase; GGPS1; GGPPSase; GGPP synthase; Farnesyltranstransferase; Farnesyl pyrophosphate synthase; Farnesyl diphosphate synthase; FPS protein; FPP synthase; Dimethylallyltranstransferase; (2E,6E)-farnesyl diphosphate synthase | ||||
| Target Type | Successful Target | ||||
| Gene Name | FDPS | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | PMID22390415C13k | Ligand Info | |||
| Canonical SMILES | CC(C)OC1=CC=C(C=C1)C2=CC(=NC=C2)NC(P(=O)(O)O)P(=O)(O)O | ||||
| InChI | 1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23) | ||||
| InChIKey | DTXBFSJBRGLOHO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 54674305 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4DEM Crystal structure of human FPPS in complex with YS_04_70 | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
DVYAQEKQDF
31 VQHFSQIVRV41 LTEDEMGHPE51 IGDAIARLKE61 VLEYNAIGGK71 YNRGLTVVVA 81 FRELVEPRKQ91 DADSLQRAWT101 VGWCVELLQA111 FFLVADDIMD121 SSLTRRGQIC 131 WYQKPGVGLD141 AINDANLLEA151 CIYRLLKLYC161 REQPYYLNLI171 ELFLQSSYQT 181 EIGQTLDLLT191 APQGNVDLVR201 FTEKRYKSIV211 KYKTAFYSFY221 LPIAAAMYMA 231 GIDGEKEHAN241 AKKILLEMGE251 FFQIQDDYLD261 LFGDPSVTGK271 IGTDIQDNKC 281 SWLVVQCLQR291 ATPEQYQILK301 ENYGQKEAEK311 VARVKALYEE321 LDLPAVFLQY 331 EEDSYSHIMA341 LIEQYAAPLP351 PAVFLGLARK361 IYKRRK
|
|||||
|
|
PHE112
4.017
PHE113
3.256
LEU114
4.815
ALA116
3.917
ASP117
2.949
ASP118
4.337
MET120
3.694
ASP121
2.820
ARG126
2.725
THR181
3.280
GLU182
3.709
GLN185
3.552
|
|||||
| PDB ID: 4LFV Crystal structure of human FPPS in complex with YS0470 and two molecules of inorganic phosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
DVYAQEKQDF
17 VQHFSQIVRV27 LTEDEMGHPE37 IGDAIARLKE47 VLEYNAIGGK57 YNRGLTVVVA 67 FRELVEPRKQ77 DADSLQRAWT87 VGWCVELLQA97 FFLVADDIMD107 SSLTRRGQIC 117 WYQKPGVGLD127 AINDANLLEA137 CIYRLLKLYC147 REQPYYLNLI157 ELFLQSSYQT 167 EIGQTLDLLT177 APQGNVDLVR187 FTEKRYKSIV197 KYKTAFYSFY207 LPIAAAMYMA 217 GIDGEKEHAN227 AKKILLEMGE237 FFQIQDDYLD247 LFGDPSVTGK257 IGTDIQDNKC 267 SWLVVQCLQR277 ATPEQYQILK287 ENYGQKEAEK297 VARVKALYEE307 LDLPAVFLQY 317 EEDSYSHIMA327 LIEQYAAPLP337 PAVFLGLARK347 IY
|
|||||
|
|
PHE98
3.769
PHE99
3.192
LEU100
3.861
ALA102
3.921
ASP103
2.919
ASP104
4.278
MET106
3.159
ASP107
2.794
ARG112
2.715
THR167
3.356
GLU168
3.617
|
|||||
| PDB ID: 4H5C Crystal structure of human FPPS in ternary complex with YS0470 and inorganic phosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [3] |
| PDB Sequence |
DVYAQEKQDF
17 VQHFSQIVRV27 LTEDEMGHPE37 IGDAIARLKE47 VLEYNAIGGK57 YNRGLTVVVA 67 FRELVEPRKQ77 DADSLQRAWT87 VGWCVELLQA97 FFLVADDIMD107 SSLTRRGQIC 117 WYQKPGVGLD127 AINDANLLEA137 CIYRLLKLYC147 REQPYYLNLI157 ELFLQSSYQT 167 EIGQTLDLLT177 APQGNVDLVR187 FTEKRYKSIV197 KYKTAFYSFY207 LPIAAAMYMA 217 GIDGEKEHAN227 AKKILLEMGE237 FFQIQDDYLD247 LFGDPSVTGK257 IGTDIQDNKC 267 SWLVVQCLQR277 ATPEQYQILK287 ENYGQKEAEK297 VARVKALYEE307 LDLPAVFLQY 317 EEDSYSHIMA327 LIEQYAAPLP337 PAVFLGLARK347 IYKRRK
|
|||||
|
|
PHE98
3.497
PHE99
3.096
LEU100
4.679
ALA102
3.907
ASP103
3.034
ASP104
4.508
MET106
3.857
ASP107
2.773
ARG112
2.685
THR167
3.308
GLU168
3.570
|
|||||
| PDB ID: 4H5D Crystal structure of human FPPS in ternary complex with YS0470 and inorganic pyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [3] |
| PDB Sequence |
DVYAQEKQDF
17 VQHFSQIVRV27 LTEDEMGHPE37 IGDAIARLKE47 VLEYNAIGGK57 YNRGLTVVVA 67 FRELVEPRKQ77 DADSLQRAWT87 VGWCVELLQA97 FFLVADDIMD107 SSLTRRGQIC 117 WYQKPGVGLD127 AINDANLLEA137 CIYRLLKLYC147 REQPYYLNLI157 ELFLQSSYQT 167 EIGQTLDLLT177 APQGNVDLVR187 FTEKRYKSIV197 KYKTAFYSFY207 LPIAAAMYMA 217 GIDGEKEHAN227 AKKILLEMGE237 FFQIQDDYLD247 LFGDPSVTGK257 IGTDIQDNKC 267 SWLVVQCLQR277 ATPEQYQILK287 ENYGQKEAEK297 VARVKALYEE307 LDLPAVFLQY 317 EEDSYSHIMA327 LIEQYAAPLP337 PAVFLGLARK347 IYKRRK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YS4 or .YS42 or .YS43 or :3YS4;style chemicals stick;color identity;select .F:98 or .F:99 or .F:100 or .F:102 or .F:103 or .F:104 or .F:106 or .F:107 or .F:112 or .F:167 or .F:168 or .F:171 or .F:174 or .F:200 or .F:201 or .F:204 or .F:240 or .F:243 or .F:244 or .F:247 or .F:257 or .F:261 or .F:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE98
3.794
PHE99
3.064
LEU100
4.019
ALA102
3.765
ASP103
2.924
ASP104
4.347
MET106
3.926
ASP107
2.584
ARG112
2.524
THR167
3.370
GLU168
3.681
GLN171
3.365
|
|||||
| PDB ID: 4H5E Crystal structure of human FPPS in ternary complex with YS0470 and isopentenyl pyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [3] |
| PDB Sequence |
DVYAQEKQDF
17 VQHFSQIVRV27 LTEDEMGHPE37 IGDAIARLKE47 VLEYNAIGGK57 YNRGLTVVVA 67 FRELVEPRKQ77 DADSLQRAWT87 VGWCVELLQA97 FFLVADDIMD107 SSLTRRGQIC 117 WYQKPGVGLD127 AINDANLLEA137 CIYRLLKLYC147 REQPYYLNLI157 ELFLQSSYQT 167 EIGQTLDLLT177 APQGNVDLVR187 FTEKRYKSIV197 KYKTAFYSFY207 LPIAAAMYMA 217 GIDGEKEHAN227 AKKILLEMGE237 FFQIQDDYLD247 LFGDPSVTGK257 IGTDIQDNKC 267 SWLVVQCLQR277 ATPEQYQILK287 ENYGQKEAEK297 VARVKALYEE307 LDLPAVFLQY 317 EEDSYSHIMA327 LIEQYAAPLP337 PAVFLGLARK347 IYKRRK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YS4 or .YS42 or .YS43 or :3YS4;style chemicals stick;color identity;select .F:98 or .F:99 or .F:100 or .F:102 or .F:103 or .F:104 or .F:106 or .F:107 or .F:112 or .F:167 or .F:168 or .F:171 or .F:174 or .F:200 or .F:201 or .F:204 or .F:240 or .F:243 or .F:244 or .F:247 or .F:257 or .F:261; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE98
3.606
PHE99
3.005
LEU100
4.076
ALA102
3.689
ASP103
3.033
ASP104
4.247
MET106
3.980
ASP107
2.570
ARG112
2.515
THR167
3.437
GLU168
3.717
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and synthesis of active site inhibitors of the human farnesyl pyrophosphate synthase: apoptosis and inhibition of ERK phosphorylation in multiple myeloma cells. J Med Chem. 2012 Apr 12;55(7):3201-15 | ||||
| REF 2 | Structure of human farnesyl pyrophosphate synthase in complex with an aminopyridine bisphosphonate and two molecules of inorganic phosphate. Acta Crystallogr F Struct Biol Commun. 2014 Mar;70(Pt 3):299-304. | ||||
| REF 3 | Ternary complex structures of human farnesyl pyrophosphate synthase bound with a novel inhibitor and secondary ligands provide insights into the molecular details of the enzyme's active site closure. BMC Struct Biol. 2012 Dec 12;12:32. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.