Structure of PDB 6dft Chain G Binding Site BS01

Receptor Information
>6dft Chain G (length=367) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSP
SQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLPSPCDSRA
LIHVLVVSGGAMEHDIRRACESYKLSRDCHFGNVRYNSSGVASRNLFSCV
MRCLVKRLAEAQRKEKANREDVCSWAITPSTLWYMAGLWMADIFTEALQE
TGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTA
GDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMR
NGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVF
PLIVVHVFVAWVRMMRS
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 chain6dft Chain G Residue 500 [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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PDB6dft Trypanosomatid Deoxyhypusine Synthase Activity Is Dependent on Shared Active-Site Complementation between Pseudoenzyme Paralogs.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		T98 S161 G162 S323 D326 D328 G372 N397 A398 E431 V432
Binding residue
(residue number reindexed from 1)		T60 S108 G109 S237 D240 D242 G286 N311 A312 E345 V346
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.46: deoxyhypusine synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0034038 deoxyhypusine synthase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0008216 spermidine metabolic process
GO:0008612 peptidyl-lysine modification to peptidyl-hypusine
GO:0051290 protein heterotetramerization
GO:2000765 regulation of cytoplasmic translation
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane
GO:1902494 catalytic complex

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6dft, PDBe:6dft, PDBj:6dft
PDBsum6dft
PubMed30197036
UniProtQ38BX0|DHYSC_TRYB2 Deoxyhypusine synthase (Gene Name=DHSc)

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