Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86014 | Target Info | |||
| Target Name | Sphingosine kinase 1 (SPHK1) | ||||
| Synonyms | SPK 1; SPK; SPHK1; SK 1; Acetyltransferase SPHK1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | SPHK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | VPC-94075 | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl | ||||
| InChI | 1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18) | ||||
| InChIKey | ZFGXZJKLOFCECI-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 753704 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3VZC Crystal structure of Sphingosine Kinase 1 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
MGSGVLPRPC
15 RVLVLLNPRG25 GKGKALQLFR35 SHVQPLLAEA45 EISFTLMLTE55 RRNHARELVR 65 SEELGRWDAL75 VVMSGDGLMH85 EVVNGLMERP95 DWETAIQKPL105 CSLPAGSGNA 115 LAASLNHYAG125 YEQVTNEDLL135 TNCTLLLCRR145 LLSPMNLLSL155 HTASGLRLFS 165 VLSLAWGFIA175 DVDLESEKYR185 MRFTLGTFLR199 LAALRTYRGR209 LAYLPVGRVG 219 SKTQGPVDAH237 LVPLEEPVPS247 HWTVVPDEDF257 VLVLALLHSH267 LGSEMFAAPM 277 GRCAAGVMHL287 FYVRAGVSRA297 MLLRLFLAME307 KGRHMEYECP317 YLVYVPVVAF 327 RLEPKDGKGV337 FAVDGELMVS347 EAVQGQVHPN357 YFWMVSG
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| PDB ID: 3VZD Crystal structure of Sphingosine Kinase 1 with inhibitor and ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
MGSGVLPRPC
15 RVLVLLNPRG25 GKGKALQLFR35 SHVQPLLAEA45 EISFTLMLTE55 RRNHARELVR 65 SEELGRWDAL75 VVMSGDGLMH85 EVVNGLMERP95 DWETAIQKPL105 CSLPAGSGNA 115 LAASLNHYAG125 YEQVTNEDLL135 TNCTLLLCRR145 LLSPMNLLSL155 HTASGLRLFS 165 VLSLAWGFIA175 DVDLESEKYR185 RLGEMRFTLG195 TFLRLAALRT205 YRGRLAYLPV 215 GRVGSQGPVD235 AHLVPLEEPV245 PSHWTVVPDE255 DFVLVLALLH265 SHLGSEMFAA 275 PMGRCAAGVM285 HLFYVRAGVS295 RAMLLRLFLA305 MEKGRHMEYE315 CPYLVYVPVV 325 AFRLEPKDGK335 GVFAVDGELM345 VSEAVQGQVH355 PNYFWMVSG
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PHE173
3.531
ILE174
3.633
VAL177
3.530
ASP178
2.616
PHE192
3.685
THR196
3.008
PHE197
2.873
LEU198
4.166
LEU200
3.692
ALA201
3.621
LEU259
4.020
LEU261
4.023
LEU268
3.830
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular basis of sphingosine kinase 1 substrate recognition and catalysis. Structure. 2013 May 7;21(5):798-809. | ||||
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