Structure of PDB 6or2 Chain A Binding Site BS01 |
| >6or2 Chain A (length=732) Species: 246196 (Mycolicibacterium smegmatis MC2 155)
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MFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYDEGSQS
VAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELDQVVKD
HEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDDEILKN
YQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIPLVAVV
LFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPVVTLIG
LGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAVIIVAS
SVPLLLFPQGFLKSITYAIIASVMLAAILSITVLAAALAILGPRVDALGV
TTREEVERGFWGRLVNVVMKRPIAFAAPILVVMVLLIIPLGQLSLGGISE
KYLPPDNAVRQSQEQFDKLFPGFRTEPLTLVMKREDGEPITDAQIADMRA
KALTVSGFTDPDNDPEKMWKERPANDSGSKDPSVRVIQNGLENRNDAAKK
IDELRALQPPHGIEVFVGGTPALEQDSIHSLFDKLPLMALILIVTTTVLM
FLAFGSVVLPIKAALMSALTLGSTMGILTWMFVDGHGSGLMNYTPQPLMA
PMIGLIIAVIWGLSTDYEVFLVSRMVEARERGMSTAEAIRIGTATTGRLI
TGAALILAVVAGAFVFSDLVMMKYLAFGLLIALLLDATIIRMFLVPAVMK
LLGDDCWWAPRWMKRVQEKLGLGETELPDERK |
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| Ligand ID | L9Q |
| InChI | InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m0/s1 |
| InChIKey | JQKOHRZNEOQNJE-VYCVAHKRSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC | | OpenEye OEToolkits 1.7.0 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC | | CACTVS 3.370 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC | | OpenEye OEToolkits 1.7.0 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC | | ACDLabs 12.01 | O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC |
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| Formula | C41 H80 N O8 P |
| Name | (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate;
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058649343
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| PDB chain | 6or2 Chain A Residue 801
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