Structure of PDB 3pqb Chain D Binding Site BS02 |
| >3pqb Chain D (length=491) Species: 35619 (Streptomyces griseoflavus)
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PFTVGREDPRYIELSHSDNHRFVVEPEEFFLPATPDDVVASLQKAVTEGR
GVACRSGGHCGQDFVGTPRRDLVLDLHNLHAIGPAADGAGVRVGSGATVD
QVQKALFRRWNAALPLGACSAVGMGGLVAGGGYGPLSRQLGLVVDHLHAV
EVAVVDESRTVRLVTARADDTGDLGELFWAHTGGGGGNFGVVTAYEFRSP
EHLATEPVGLPRAAGRLHVQKVVFPWAMIDETSFVTVMRRFFEWHERHSE
PGSPESSLFATFFVNHVSSGVLQLMVQQDADVDPEGEILARFVASLTEGT
GVVGIPRGGVMSWLTGTRYMSQADCGDVMGARSASKSAYHRAAPTDEQLS
VLHRHLHADHPGQASYVMFNSYGGEINRRGPSDAAVPQRDSVVKSSWFSA
WQDAELDELHLGWLRGLYEEFFAGTGGVPVTGGRTDGCYINYPDADLLDP
ARNRSGEPWHHLYYKDNYARLRSAKRAWDPLNTFHHSMSIG |
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| Ligand ID | VGP |
| InChI | InChI=1S/C27H28O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(29)7-6-13(20(21)25(14)36-27(15)32)26-23(31)22(30)24(35-26)11(2)28/h5-11,22-24,26-32H,1H2,2-4H3/t11-,22-,23-,24+,26-,27-/m1/s1 |
| InChIKey | YVGUIYUDGGDTSX-ZDRXMRRKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.0 | CC(C1C(C(C(O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)C(O4)O)O)O)O)O | | CACTVS 3.370 | COc1cc(C=C)cc2[CH](O)Oc3c(cc(OC)c4c(O)ccc([CH]5O[CH]([CH](C)O)[CH](O)[CH]5O)c34)c12 | | CACTVS 3.370 | COc1cc(C=C)cc2[C@H](O)Oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H]([C@@H](C)O)[C@H](O)[C@H]5O)c34)c12 | | ACDLabs 12.01 | OC1C(OC(C(O)C)C1O)c5c4c3OC(O)c2cc(\C=C)cc(OC)c2c3cc(OC)c4c(O)cc5 | | OpenEye OEToolkits 1.7.0 | C[C@H]([C@H]1[C@@H]([C@H]([C@H](O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)[C@@H](O4)O)O)O)O)O |
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| Formula | C27 H28 O9 |
| Name | (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol;
pregilvocarcin V |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000066166947
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| PDB chain | 3pqb Chain D Residue 500
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