Structure of PDB 7pxo Chain DDD Binding Site BS01

Receptor Information
>7pxo Chain DDD (length=132) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLIKVPTEIVVKVVDDVDVAAPAVGQVGKFDDELYDEAGAQIGTSSGN
FRIEYVRPTDGGLLTYYQEDITLSDGVIHAEGWADFNDVRTSKWVFYPAT
GVSGRYLGLTGFRQWRMTGVRKSAEARILLGE
Ligand information
Ligand ID8IF
InChIInChI=1S/C20H32O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h13-14,17H,6-12H2,1-5H3/t13-,14-,17+/m0/s1
InChIKeyULKZMMBTEMBHMN-GRDNDAEWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)[CH](C)C[CH](C)C(=O)[CH]1C(=O)OC(=C1OC)C
CACTVS 3.385CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)[C@H]1C(=O)OC(=C1OC)C
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)C(C)CC(C)C(=O)C1C(=C(OC1=O)C)OC
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)C1C(=C(OC1=O)C)OC
FormulaC20 H32 O5
Name(2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione
ChEMBL
DrugBank
ZINC
PDB chain7pxo Chain DDD Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pxo Delineation of the Complete Reaction Cycle of a Natural Diels-Alderase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V21 F41 D43 F60 Y76 F95 V98 W124 M126 R130
Binding residue
(residue number reindexed from 1)		V12 F32 D34 F51 Y67 F86 V89 W115 M117 R121
Annotation score1
External links