Structure of PDB 7cmc Chain D Binding Site BS02

Receptor Information
>7cmc Chain D (length=301) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGVEVKGPWLDDAQSLEEVVSYYYRIGFQATHLGRAIEIWRKVEEKRERG
EEIRVFLGYTSNIISSGLREIIAWLVKEKKVDVIVTTAGGVEEDFIKSLK
PFILGDKGVNRIGNIFVPNDRYIEFEKYMIPFFERVLKIEEKLSRPLTAS
EFIYEMGRYMDEKLGKEKEKSVIYWAYKNNIPIFCPAITDGSIGDMLYFF
KEERRDSRLIIDIANDIVKLNNLAITAKETASIILGGSLPKHAIINANLF
RGGTDYAIYISTAVPWDGSLSGAPPRADYVEVWGDATLIFPILVWMVMKA
R
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 chain7cmc Chain D 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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PDB7cmc Flexible NAD+Binding in Deoxyhypusine Synthase Reflects the Dynamic Hypusine Modification of Translation Factor IF5A.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T74 S75 T101 A102 G103 E106 E107 G260 G261 S262 S285 T286 A287 D320 A321
Binding residue
(residue number reindexed from 1)		T60 S61 T87 A88 G89 E92 E93 G236 G237 S238 S261 T262 A263 D285 A286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E107 H266
Catalytic site (residue number reindexed from 1) E93 H242
Enzyme Commision number 2.5.1.46: deoxyhypusine synthase.
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:7cmc, PDBe:7cmc, PDBj:7cmc
PDBsum7cmc
PubMed32752130
UniProtO50105|DHYS_PYRHO Probable deoxyhypusine synthase (Gene Name=dys)

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