Structure of PDB 6nbr Chain C Binding Site BS01

Receptor Information
>6nbr Chain C (length=314) Species: 130404 (Piper methysticum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRICVTGAGGFVASWVVKLFLSKGYLVHGTVRDLGEEKTAHLRKLEGAYH
NLQLFKADLLDYESLLGAITGCDGVLHVATPVPSSKTAYSGTELVKTAVN
GTLNVLRACTEAKVKKVIYVSSTAAVLVNPNLPKDKIPDEDCWTDEEYCR
TTPFFLNWYCIAKTAAEKNALEYGDKINVISICPSYIFGPMLQPTINSSN
LELLRLMKGDDESIENKFLLMVDVRDVAEAILLLYEKQETSGRYISSPHG
MRQSNLVEKLESLQPGYNYHKNFVDPSWTMISSEKLKKLGWKPRPLEDTI
SETVLCFEEHGLLE
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6nbr Chain C 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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PDB6nbr The biosynthetic origin of psychoactive kavalactones in kava.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G13 G16 F17 R38 D64 L65 V84 T86 V88 S128 Y165 K169 S193 I195 S207
Binding residue
(residue number reindexed from 1)		G7 G10 F11 R32 D58 L59 V78 T80 V82 S122 Y159 K163 S185 I187 S199
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6nbr, PDBe:6nbr, PDBj:6nbr
PDBsum6nbr
PubMed31332312
UniProtA0A4Y5QR90

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