Structure of PDB 6yve Chain AAA Binding Site BS02 |
| >6yve Chain AAA (length=811) Species: 9986 (Oryctolagus cuniculus)
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD
HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA
TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY
EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFVGGYIQAVL
DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFN
FDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYT
NHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRL
RRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELE
PHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYV
DDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKR
QLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITA
IGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASG
TGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRG
YNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFA
DYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIW
GVEPSRQRLPA |
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| Ligand ID | PUQ |
| InChI | InChI=1S/C21H22O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-28H,8H2/t16-,17-,18+,19-,20?,21+/m0/s1 |
| InChIKey | SNGNSJWVINEVCL-FGWZRKRKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OC[CH]1O[CH](OC2=Cc3c(O)cc(O)cc3O[CH]2c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2C(=Cc3c(cc(cc3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2C(=Cc3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O | | CACTVS 3.385 | OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O[C@H]2c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]1O |
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| Formula | C21 H22 O10 |
| Name | pelargonidin 3-O-beta-D-glucoside;
(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2~{H}-chromen-3-yl]oxy]oxane-3,4,5-triol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6yve Chain AAA Residue 903
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