Structure of PDB 8put Chain B Binding Site BS02

Receptor Information
>8put Chain B (length=312) Species: 43080 (Sulfolobus islandicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINREDLLKNPVEDIALRDLEKYSDIVNVFDKIYGFSSEGIVRGSKILKE
MIKDADLRFLSFTANLVSTGLRGLFADLVKRGYFNIIVTTGGTIDHDLAR
SFGGVYYKGSFDIDDAMLKDLEIHRLGNVLVPFESYGKVIEEIVRKFLPE
IAKDKKEIPAYELLWEFGKRISDSNSILRAAYEKKVPVIVPGIVDGSFGT
NLFIQSQFLNFKINLFEDMRLIKDLVFSCKKSGALIIGGGISKHHTIWWN
QFKDGLDYAVYVTTAQEYDGSLSGAKPREAISWNKIRPNAKHATIYGDAT
IIVPILAASLLS
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 chain8put 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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PDB8put Crystal structure of archaeal IF5A-DHS complex reveals insights into the hypusination mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T63 A64 N65 T90 G91 G92 L126 D195 G238 G239 T263 T264 A265 A299
Binding residue
(residue number reindexed from 1)		T63 A64 N65 T90 G91 G92 L126 D195 G238 G239 T263 T264 A265 A299
Annotation score1
Gene Ontology
Molecular Function
GO:0016740 transferase activity
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:8put, PDBe:8put, PDBj:8put
PDBsum8put
PubMed38582076
UniProtC4KGY0|DHYS_SULIK Probable deoxyhypusine synthase (Gene Name=dys)

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