Structure of PDB 7cs6 Chain D Binding Site BS01

Receptor Information
>7cs6 Chain D (length=289) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLYS
YKRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSGHSILVQLKLVEAIKE
AGNIKRFLPSEFGMDPSRMGDQKLEVRNAIEAAGIPHTYVVGACFAAYFA
GNLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPRTINK
TVYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLADIQAGLGHFY
HIFYEGCLTDHEVGDDEEASKLYPDVKYTRMDEYLKIFL
Ligand information
Ligand IDGFR
InChIInChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1
InChIKeyMHXCIKYXNYCMHY-SXGZJXTBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CC2COC(C2CO)c3ccc(c(c3)OC)O
CACTVS 3.385COc1cc(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(c(c3)OC)O
CACTVS 3.385COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O
FormulaC20 H24 O6
Name4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol;
(-)-Lariciresinol
ChEMBLCHEMBL487997
DrugBank
ZINCZINC000000900145
PDB chain7cs6 Chain D Residue 401 [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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PDB7cs6 Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.2014 Å
Binding residue
(original residue number in PDB)		G124 M125 F170 M177 G178 H276
Binding residue
(residue number reindexed from 1)		G113 M114 F149 M156 G157 H248
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010283 pinoresinol reductase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7cs6, PDBe:7cs6, PDBj:7cs6
PDBsum7cs6
PubMed33990581
UniProtI6LRS1

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