Structure of PDB 8abw Chain A Binding Site BS02

Receptor Information
>8abw Chain A (length=242) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMADVETRLAELEKKVQQLEDVNAIRRLQWAYGYYIDYNRPEEVAGLFA
KDGVVVFLSGEYVGYEGVMRLYGTWFQNRFTGGRRGPVHGLLLDHFQLQD
IITVAEDGQTAKGRFRGILAGGWHDEVLHEKPDEVPQQFWESGLYENDYV
KEDGVWKIKRLDYMMQWQGDYETGWAHTVAHLQPALVCYPENPDGPDRIL
PQKDVRQTWPHRYEVPMSFAHPVLGKAFMVENFTPMMMKKEK
Ligand information
Ligand IDLHX
InChIInChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1
InChIKeyDFUOJBWSSSODTR-SJCJKPOMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)[C@H](CO)[C@H](c2ccc(c(c2)OC)O)O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C(CO)C(c2ccc(c(c2)OC)O)O
CACTVS 3.385COc1cc(ccc1O)[C@H](O)[C@@H](CO)c2ccc(O)c(OC)c2
FormulaC17 H20 O6
Name(1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
ChEMBLCHEMBL592378
DrugBank
ZINC
PDB chain8abw Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8abw Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Y31 F55 Y70 F74 R77 F78 H93 L117 F137 E139 Y143 Y161 H179
Binding residue
(residue number reindexed from 1)		Y33 F57 Y72 F76 R79 F80 H95 L119 F139 E141 Y145 Y163 H181
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links