Structure of PDB 6dft Chain C Binding Site BS02

Receptor Information
>6dft Chain C (length=369) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPV
MVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPSPCDSRAL
IHVLVVSGGAMEHDIRRACESYKLSRTDCHFGNVRYNSSGVASRNLFSCV
MRCLVKRLAEAQRKEKANREAYYDVCSWAITPSTLWYMAGLWMADIFTEA
LQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFI
LTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNAN
LMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVT
IVFPLIVVHVFVAWVRMMR
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 D Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G373 H377 D402 S404 D405 A406
Binding residue
(residue number reindexed from 1)		G290 H294 D319 S321 D322 A323
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

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Molecular Function
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Biological Process
View graph for
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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