Structure of PDB 6f9q Chain B Binding Site BS01

Receptor Information
>6f9q Chain B (length=257) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKLEGKVAIVTGGASGIGEATARLFVKYGARAVVIADIQSELGRSVAES
IGKERCSFVQCDVADEEQVKSMIEWTATTYGGLDVMFSNAGVLNSAAQTV
KDLDLPLFDKVMRVNTRGAAVCVKQAARKMVELGRGGSIICNAGSSAVRG
AHGVTDYVMSKHAVIGLVRSASMQLGAHSIRVNSVSPMAVATPLTRNQGI
STPDDVQKFLMPFISLKGVPPTAEQVAEAAAFLGSDEAAFVTGHDLPVDG
GVLCMPF
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6f9q Chain B Residue 301 [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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PDB6f9q Uncoupled activation and cyclization in catmint reductive terpenoid biosynthesis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G21 S24 G25 I26 D46 I47 Q48 C69 D70 V71 N97 A98 G99 V100 N150 G152 Y165 K169 P195 M196 V198 T200 L202 T203
Binding residue
(residue number reindexed from 1)		G13 S16 G17 I18 D38 I39 Q40 C61 D62 V63 N89 A90 G91 V92 N142 G144 Y157 K161 P187 M188 V190 T192 L194 T195
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G25 Y165
Catalytic site (residue number reindexed from 1) G17 Y157
Enzyme Commision number 5.5.1.35: (+)-cis,cis-nepetalactol synthase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Biological Process
GO:0006720 isoprenoid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6f9q, PDBe:6f9q, PDBj:6f9q
PDBsum6f9q
PubMed30531909
UniProtA0A3Q8GLE8|NEPS3_NEPRA (+)-cis,cis-nepetalactol synthase NEPS3 (Gene Name=NEPS3)

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