Structure of PDB 7cs6 Chain E Binding Site BS02

Receptor Information
>7cs6 Chain E (length=287) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLYS
YKRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSGHSILVQLKLVEAIKE
AGNIKRFLPSEFGMDPSRMDQKLEVRNAIEAAGIPHTYVVGACFAAYFAG
NLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPRTINKT
VYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLADIAGLGHFYHI
FYEGCLTDHEVGDDEEASKLYPDVKYTRMDEYLKIFL
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 chain7cs6 Chain E Residue 402 [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)		G16 T18 G19 T20 M21 Q41 K50 F69 A88 M89 S90 S98 S121 E122 F123 K144 A164 C165 F166 Y169 F170
Binding residue
(residue number reindexed from 1)		G10 T12 G13 T14 M15 Q35 K44 F63 A82 M83 S84 S87 S110 E111 F112 K122 A142 C143 F144 Y147 F148
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:7cs6, PDBe:7cs6, PDBj:7cs6
PDBsum7cs6
PubMed33990581
UniProtI6LRS1

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