Structure of PDB 8qzx Chain A Binding Site BS01

Receptor Information
>8qzx Chain A (length=333) Species: 5722 (Trichomonas vaginalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTPLVKGYVPDDNGKFDFDKMLEQMKYCGFQATNLGLAIDQINEMLHYDY
EPKLFGLGGGVEGVKYKPRACKIFLGITSNLISSGMRDYIRFLVKHALVD
VVVCTAGGIEEDFIKCLAPTHMGEFFHDGHDLRKRGLNRILIVPNKNYCL
FEDWIMPILDKCLEEQNTQGTKWTPSKLIHRLGLEINNEDSVWYWAAKNN
IPVYSPALTDGSIGDMIYFHSYNNPGLVLDLVEDIRDMNNEPLWATKTGC
IILGGGVVKHHIMNANLYRNGADFVVYVNTAHDFDGSDSGARPDEAVSWG
AISLEAKPVKVYAEVTLVLPLLVAGSFSKFLAE
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 chain8qzx Chain A Residue 401 [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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PDB8qzx Structural characterization of the (deoxy)hypusination in Trichomonas vaginalis questions the bifunctionality of deoxyhypusine synthase.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		T106 S107 N108 T133 D240 G285 N309 T310 E344 V345
Binding residue
(residue number reindexed from 1)		T78 S79 N80 T105 D210 G255 N279 T280 E314 V315
Annotation score1
Gene Ontology
Molecular Function
GO:0034038 deoxyhypusine synthase activity
Biological Process
GO:0008612 peptidyl-lysine modification to peptidyl-hypusine
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8qzx, PDBe:8qzx, PDBj:8qzx
PDBsum8qzx
PubMed38923395
UniProtF1AQF9

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