Structure of PDB 2bgm Chain A Binding Site BS02

Receptor Information
>2bgm Chain A (length=267) Species: 35933 (Podophyllum peltatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNRLQDKVAIITGGAGGIGETTAKLFVRYGAKVVIADIADDHGQKVCNNI
GSPDVISFVHCDVTKDEDVRNLVDTTIAKHGKLDIMFGNVGVLSTTPYSI
LEAGNEDFKRVMDINVYGAFLVAKHAARVMIPAKKGSIVFTASISSFTAG
EGVSHVYTATKHAVLGLTTSLCTELGEYGIRVNCVSPYIVASPLLTDVFG
VDSSRVEELAHQAANLKGTLLRAEDVADAVAYLAGDESKYVSGLNLVIDG
GYTRTNPAFPTALKHGL
Ligand information
Ligand IDMAX
InChIInChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMATGKVZWFZHCLI-LSDHHAIUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2OCC(Cc1cc(OC)c(O)cc1)C2Cc3ccc(O)c(OC)c3
CACTVS 3.341COc1cc(C[CH]2COC(=O)[CH]2Cc3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C[C@H]2COC(=O)[C@@H]2Cc3ccc(c(c3)OC)O
CACTVS 3.341COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CC2COC(=O)C2Cc3ccc(c(c3)OC)O
FormulaC20 H22 O6
NameMATAIRESINOL;
ARTIGENIN CONGENER;
DIBENZYLBUTYROLACTONE LIGNANOLIDE
ChEMBLCHEMBL425148
DrugBankDB04200
ZINCZINC000001595957
PDB chain2bgm Chain A Residue 6001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bgm Crystal Structures of Apo-Form and Binary/Ternary Complexes of Podophyllum Secoisolariciresinol Dehydrogenase, an Enzyme Involved in Formation of Health-Protecting and Plant Defense Lignans
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L103 S104 I154 G162 V163 S164 Y167 Y198 I199
Binding residue
(residue number reindexed from 1)		L93 S94 I144 G152 V153 S154 Y157 Y188 I189
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S153 Y167 K171
Catalytic site (residue number reindexed from 1) S143 Y157 K161
Enzyme Commision number 1.1.1.331: secoisolariciresinol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0102911 (-)-secoisolariciresinol dehydrogenase activity
Biological Process
GO:0009807 lignan biosynthetic process
GO:0051289 protein homotetramerization

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Molecular Function
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Biological Process
External links
PDB RCSB:2bgm, PDBe:2bgm, PDBj:2bgm
PDBsum2bgm
PubMed15653677
UniProtQ94KL8|SILD_PODPE Secoisolariciresinol dehydrogenase (Fragment)

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