Structure of PDB 8tol Chain B Binding Site BS05 |
| >8tol Chain B (length=670) Species: 660122 (Fusarium vanettenii 77-13-4)
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ESNFGVDFVIHYKVPAAERDEAEAGFVQLIRALTTVGLATEVRHGENESL
LVFVKVASPDLFAKQVYRARLGDWLHGVRVSAPHNDIAQALQDEPVVEAE
RLRLIYLMITKPHNEGGAGVTPTNAKWKHVESIFPLHSHSFNKEWIKKWS
SKYTLEQTDIDNIRDKFGESVAFYFAFLRSYFRFLVIPSAFGFGAWLLLG
QFSYLYALLCGLWSVVFFEYWKKQEVDLAVQWGVRGVSSIQQSRPEFEWE
HEAEDPITGEPVKVYPPMKRVKTQLLQIPFALACVVALGALIVTCNSLEV
FINEVYSGPGKQYLGFLPTIFLVIGTPTISGVLMGAAEKLNAMENYATVD
AHDAALIQKQFVLNFMTSYMALFFTAFVYIPFGHILHPFLNFWRATAQTL
TFSEKELPTREFQINPARISNQMFYFTVTAQIVNFATEVVVPYIKQQAFQ
KAKQLKEDHEEEAEFLQRVREECTLEEYDVSGDYREMVMQFGYVAMFSVA
WPLAACCFLVNNWVELRSDALKIAISSRRPIPWRTDSIGPWLTALSFLSW
LGSITSSAIVYLCSNSSPLKAWGLLLSILFAEHFYLVVQLAVRFVLSKLD
SPGLQKERKERFQTKKRLLQENSEKITREALEEEARGHGTPEEMFWQRQR
GMQETIEIGRRMIEQQLAAG |
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| Ligand ID | PGW |
| InChI | InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1 |
| InChIKey | PAZGBAOHGQRCBP-HGWHEPCSSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC | | OpenEye OEToolkits 1.5.0 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC=CCCCCCCCC | | OpenEye OEToolkits 1.5.0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC | | CACTVS 3.341 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC | | ACDLabs 10.04 | O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC |
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| Formula | C40 H77 O10 P |
| Name | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate;
1-Palmitoyl-2-Oleoyl-sn-Glycero-3-[Phospho-(1-glycerol)];
PHOSPHATIDYLGLYCEROL |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000008552309
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| PDB chain | 8tol Chain B Residue 807
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