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 | [({5-[4-(Cyclopropyloxy)phenyl]pyridin-3-YL}amino)methanediyl]bis(phosphonic acid) | Ligand Info | |||
| Canonical SMILES | C1CC1OC2=CC=C(C=C2)C3=CC(=CN=C3)NC(P(=O)(O)O)P(=O)(O)O | ||||
| InChI | 1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23) | ||||
| InChIKey | QCLQOQRSHDMFKS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 70691191 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4NFI Crystal structure of human FPPS in complex with magnesium and JDS05120 | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
DVYAQEKQDF
17 VQHFSQIVRV27 LTEMGHPEIG39 DAIARLKEVL49 EYNAIGGKYN59 RGLTVVVAFR 69 ELVEPRKQDA79 DSLQRAWTVG89 WCVELLQAFF99 LVADDIMDSS109 LTRRGQICWY 119 QKPGVGLDAI129 NDANLLEACI139 YRLLKLYCRE149 QPYYLNLIEL159 FLQSSYQTEI 169 GQTLDLLTAP179 QGNVDLVRFT189 EKRYKSIVKY199 KTAFYSFYLP209 IAAAMYMAGI 219 DGEKEHANAK229 KILLEMGEFF239 QIQDDYLDLF249 GDPSVTGKIG259 TDIQDNKCSW 269 LVVQCLQRAT279 PEQYQILKEN289 YGQKEAEKVA299 RVKALYEELD309 LPAVFLQYEE 319 DSYSHIMALI329 EQYAAPLPPA339 VFLGLARKIY349 KRRK
|
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|
|
PHE98
3.510
PHE99
3.313
ALA102
3.530
ASP103
2.920
ASP104
4.496
MET106
3.511
ASP107
2.689
ARG112
2.737
THR167
3.575
GLU168
4.067
GLN171
3.261
|
|||||
| PDB ID: 4NFK Crystal structure of human FPPS in complex with nickel, JDS05120, and sulfate | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| 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
3.661
PHE99
3.342
ALA102
3.464
ASP103
2.759
ASP104
4.364
MET106
3.545
ASP107
2.645
ARG112
2.838
THR167
3.424
GLU168
3.951
GLN171
3.218
|
|||||
| PDB ID: 4NFJ Crystal structure of human FPPS in complex with magnesium, JDS05120, and sulfate | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| 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 IYK
|
|||||
|
|
PHE98
3.922
PHE99
3.175
ALA102
3.802
ASP103
3.143
ASP104
4.740
MET106
3.337
ASP107
2.940
ARG112
2.755
THR167
3.475
GLU168
3.429
GLN171
3.182
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystallographic and thermodynamic characterization of phenylaminopyridine bisphosphonates binding to human farnesyl pyrophosphate synthase. PLoS One. 2017 Oct 16;12(10):e0186447. | ||||
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