Structure of PDB 6f9q Chain C Binding Site BS01

Receptor Information
>6f9q Chain C (length=260) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMKKKLEGKVAIVTGGASGIGEATARLFVKYGARAVVIADIQSELGRSVA
ESIGKERCSFVQCDVADEEQVKSMIEWTATTYGGLDVMFSNAGVLNSAAQ
TVKDLDLPLFDKVMRVNTRGAAVCVKQAARKMVELGRGGSIICNAGSSAV
RGAHGVTDYVMSKHAVIGLVRSASMQLGAHSIRVNSVSPMAVATPLTRNQ
GISTPDDVQKFLMPFISLKGVPPTAEQVAEAAAFLGSDEAAFVTGHDLPV
DGGVLCMPFL
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 C 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 N150 Y165 K169 P195 M196 V198 T200 P201 L202 T203
Binding residue
(residue number reindexed from 1)		G15 S18 G19 I20 D40 I41 Q42 C63 D64 V65 N91 A92 G93 N144 Y159 K163 P189 M190 V192 T194 P195 L196 T197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G25 Y165
Catalytic site (residue number reindexed from 1) G19 Y159
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

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Molecular Function
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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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