Structure of PDB 6dft Chain F Binding Site BS01

Receptor Information
>6dft Chain F (length=321) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSRVIGDLDYSNLLNIGQEEAIRCVLNAYPNIGLEATNLGRARRIVQRAL
NDNGMDGNKVMLAYTSNLISSGLRDTFACLARENRIGAVVTTAGGVEEDV
IKCLGDTLVGDFALNDHALRNNGLNRVGNLLVPNDNYRNFEDFFVPLLRR
LHEQQRDSRWTTKTTPSQIIAEIGAALESVRPNDCGSSLIYWCYRNDIPV
FSPAFTDGSMGDMIYFYNYSRKGLVVDPVPDVRRLRQLGCTNVGRITCIV
LGAGLPKHHLLRNVQADAVVYVTTGSDADGCESSCNVMADRANGLLSPNC
DVVRVHGDATIISPLLLLRSS
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 E 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)		H266 D287 C289 S291
Binding residue
(residue number reindexed from 1)		H258 D279 C281 S283
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.46: deoxyhypusine synthase.
Gene Ontology
Molecular Function
GO:0008047 enzyme activator activity
GO:0019899 enzyme binding
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:0043085 positive regulation of catalytic activity
GO:0051290 protein heterotetramerization
GO:2000765 regulation of cytoplasmic translation
Cellular Component
GO:0005737 cytoplasm
GO:1902494 catalytic complex

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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
UniProtQ4GZD1|DHYSP_TRYB2 Deoxyhypusine synthase regulatory subunit (Gene Name=DHSp)

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