Structure of PDB 6dft Chain J Binding Site BS01

Receptor Information
>6dft Chain J (length=316) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRVIGDLDYSNLLNIGQEEAIRCVLNAYPNIGLEATNLGRARRIVQRALN
DNGMDGNKVMLAYTSNLISSGLRDTFACLARENRIGAVVTTAGGVEEDVI
KCLGDTLVGDFALNDHALRNNGLNRVGNLLVPNDNYRNFEDFFVPLLRRL
HEQQRDSRWTTKTTPSQIIAEIGAALESVRPNDCGSSLIYWCYRNDIPVF
SPAFTDGSMGDMIYFYNYSRKGLVVDPVPDVRRLRQLGCGRITCIVLGAG
LPKHHLLRNVQADAVVYVTTGSDADGCESSCNVMADRANGLLSPNCDVVR
VHGDATIISPLLLLRS
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 I 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)		G262 L263 H266 D287 C289 E290 S291
Binding residue
(residue number reindexed from 1)		G250 L251 H254 D275 C277 E278 S279
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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