Structure of PDB 7csd Chain A Binding Site BS02

Receptor Information
>7csd Chain A (length=308) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFKK
LGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEAI
KEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPYT
YVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKYT
AKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQDF
LANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKRM
DDYLRMFL
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 chain7csd Chain A 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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PDB7csd Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution1.7971 Å
Binding residue
(original residue number in PDB)		G16 T18 G19 Y20 I21 R41 K50 A88 M89 S90 G91 V92 R95 N98 S121 F123 K144 C165 F166 Y169
Binding residue
(residue number reindexed from 1)		G7 T9 G10 Y11 I12 R32 K41 A79 M80 S81 G82 V83 R86 N89 S112 F114 K135 C156 F157 Y160
Annotation score4
Enzymatic activity
Enzyme Commision number 1.23.1.1: (+)-pinoresinol reductase.
1.23.1.3: (-)-pinoresinol reductase.
Gene Ontology
Molecular Function
GO:0010283 pinoresinol reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009807 lignan biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7csd, PDBe:7csd, PDBj:7csd
PDBsum7csd
PubMed33990581
UniProtQ9FVQ6|PILR1_ARATH Pinoresinol reductase 1 (Gene Name=PRR1)

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