Structure of PDB 7cs7 Chain B Binding Site BS02

Receptor Information
>7cs7 Chain B (length=287) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLY
SYKRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSGVFRHSILVQLKLVE
AIKEAGNIKRFLPSEFGMDPSRDQKLEVRNAIEAAGIPHTYVVGACFAAY
FAGNLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPRTI
NKTVYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLAGLGHFYHI
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 chain7cs7 Chain B 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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PDB7cs7 Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.29765 Å
Binding residue
(original residue number in PDB)		G16 T18 G19 T20 M21 Q41 F69 A88 M89 S90 G91 S98 S121 E122 F123 K144 C165 F166 Y169 F170
Binding residue
(residue number reindexed from 1)		G11 T13 G14 T15 M16 Q36 F64 A83 M84 S85 G86 S91 S114 E115 F116 K125 C146 F147 Y150 F151
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:7cs7, PDBe:7cs7, PDBj:7cs7
PDBsum7cs7
PubMed33990581
UniProtI6LRS1

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