Structure of PDB 2r6j Chain B Binding Site BS01

Receptor Information
>2r6j Chain B (length=310) Species: 39350 (Ocimum basilicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFTRPNSSKTTLLDEFQSL
GAIIVKGELDEHEKLVELMKKVDVVISALAFPQILDQFKILEAIKVAGNI
KRFLPSDFGVEEDRINALPPFEALIERKRMIRRAIEEANIPYTYVSANCF
ASYFINYLLRPYDPKDEITVYGTGEAKFAMNYEQDIGLYTIKVATDPRAL
NRVVIYRPSTNIITQLELISRWEKKIGKKFKKIHVPEEEIVALTKELPEP
ENIPIAILHCLFIDGATMSYDFKENDVEASTLYPELKFTTIDELLDIFVH
DPPPPASAAF
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 chain2r6j Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r6j Structure and reaction mechanism of basil eugenol synthase
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T16 G17 Y18 I19 T38 R39 S42 A82 L83 A84 F85 Q87 S110 F112 K132 F154
Binding residue
(residue number reindexed from 1)		T12 G13 Y14 I15 T34 R35 S38 A78 L79 A80 F81 Q83 S106 F108 K128 F150
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.318: eugenol synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0009698 phenylpropanoid metabolic process
GO:0009699 phenylpropanoid biosynthetic process
GO:0042855 eugenol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2r6j, PDBe:2r6j, PDBj:2r6j
PDBsum2r6j
PubMed17912370
UniProtQ15GI4|EGS1_OCIBA Eugenol synthase 1 (Gene Name=EGS1)

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