Structure of PDB 7cs3 Chain E Binding Site BS01

Receptor Information
>7cs3 Chain E (length=289) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLYSY
KRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSSILVQLKLVEAIKEAGN
IKRFLPSEFGMDPSRMRETFDQKLEVRNAIEAAGIPHTYVVGACFAAYFA
GNLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPRTINK
TVYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLADIQAGLGHFY
HIFYEGCLTDHEVGDDEEASKLYPDVKYTRMDEYLKIFL
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7cs3 Chain E 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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PDB7cs3 Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.40022 Å
Binding residue
(original residue number in PDB)		G16 T18 G19 T20 M21 Q41 K50 F69 A88 M89 S90 S121 E122 F123 K144 C165 F166 F170
Binding residue
(residue number reindexed from 1)		G9 T11 G12 T13 M14 Q34 K43 F62 A81 M82 S83 S107 E108 F109 K123 C144 F145 F149
Annotation score4
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:7cs3, PDBe:7cs3, PDBj:7cs3
PDBsum7cs3
PubMed33990581
UniProtI6LRS1

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