Structure of PDB 6w3z Chain B Binding Site BS01

Receptor Information
>6w3z Chain B (length=333) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STIIKGYDFNEGINYDALLDQYMSTGFQASHFAQAVQQINTMLTIREEQF
EGDHTLPYPEGKQKRACTIFLGYTSNLVTSGVRENIRYLVEHDLVDCIVT
SAGGVEEDLIKCLAPSYLGAFDLDGKTLRHNGLNRAGNIIIPNNNYCQFE
DWLMPILDSCELEQKNNDFSWTPSKLIDRLGAEINDKRSICYWAHRNRIP
VFSPALTDGSIGDMLYFHSFRNGGIKLDIVEDLRHINTMAVRSNRTGVIL
LGGGVMKHHINNANLMRNGSDYAVYVNTGQEFDGSDSGARPDEAVSWGKV
RSDCRPVKIYADATLVFPLLVAKTFARHVQQKH
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 chain6w3z Chain B 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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PDB6w3z Structural features and development of an assay platform of the parasite target deoxyhypusine synthase of Brugia malayi and Leishmania major.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T102 S103 N104 S129 A130 G131 D236 G280 G281 N305 T306 D340 A341
Binding residue
(residue number reindexed from 1)		T74 S75 N76 S101 A102 G103 D208 G252 G253 N277 T278 D312 A313
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:6w3z, PDBe:6w3z, PDBj:6w3z
PDBsum6w3z
PubMed33044977
UniProtA0A0J9XTC4

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