Structure of PDB 7lhv Chain A Binding Site BS05 |
| >7lhv Chain A (length=575) Species: 3702 (Arabidopsis thaliana)
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MRLVDWIDTLFPCFRWIRTYRWSEYFKLDLMAGITVGIMLVPQAMSYAKL
AGLPPIYGLYSSFVPVFVYAIFGSSRQLAIGPVALVSLLVSNALGGIADT
NEELHIELAILLALLVGILECIMGLLRLGWLIRFISHSVISGFTSASAIV
IGLSQIKYFLGYSIARSSKIVPIVESIIAGADKFQWPPFVMGSLILVILQ
VMKHVGKAKKELQFLRAAAPLTGIVLGTTIAKVFHPPSISLVGEIPQGLP
TFSFPRSFDHAKTLLPTSALITGVAILESVGIAKALAAKNRYELDSNSEL
FGLGVANILGSLFSAYPATGSFSRSAVNNESEAKTGLSGLITGIIIGCSL
LFLTPMFKYIPQCALAAIVISAVSGLVDYDEAIFLWRVDKRDFSLWTITS
TITLFFGIEIGVLVGVGFSLAFVIHESANPHIAVLGRLPGTTVYRNIKQY
PEAYTYNGIVIVRIDSPIYFANISYIKDRLREYEVAVDKYTNRGLEVDRI
NFVILEMSPVTHIDSSAVEALKELYQEYKTRDIQLAISNPNKDVHLTIAR
SGMVELVGKEWFFVRVHDAVQVCLQ |
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| Ligand ID | S1P |
| InChI | InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1 |
| InChIKey | DUYSYHSSBDVJSM-KRWOKUGFSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.0 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O | | OpenEye OEToolkits 1.7.0 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O | | CACTVS 3.352 | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(O)=O | | CACTVS 3.352 | CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O | | ACDLabs 11.02 | O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O |
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| Formula | C18 H38 N O5 P |
| Name | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate;
sphingosine 1-phosphate |
| ChEMBL | CHEMBL225155 |
| DrugBank | |
| ZINC | ZINC000008860500
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| PDB chain | 7lhv Chain B Residue 1001
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