Structure of PDB 1roz Chain A Binding Site BS01

Receptor Information
>1roz Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STQVRGYDFNRGVNYRALLEAFGTTGFQATNFGRAVQQVNAMIEKKLEPL
SQDEDQHADLTQSRRPLTSCTIFLGYTSNLISSGIRETIRYLVQHNMVDV
LVTTAGGVEEDLIKCLAPTYLGEFSLRGKELRENGINRIGNLLVPNENYC
KFEDWLMPILDQMVMEQNTEGVKWTPSKMIARLGKEINNPESVYYWAQKN
HIPVFSPALTDGSLGDMIFFHSYKNPGLVLDIVEDLRLINTQAIFAKCTG
MIILGGGVVKHHIANANLMRNGADYAVYINTAQEFDGSDSGARPDEAVSW
GKIRVDAQPVKVYADASLVFPLLVAETFAQKMDAFM
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 chain1roz Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1roz A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex
Resolution2.21 Å
Binding residue
(original residue number in PDB)		T104 S105 N106 T131 A132 G133 D238 G282 G283 N307 T308 A309 D342 A343
Binding residue
(residue number reindexed from 1)		T77 S78 N79 T104 A105 G106 D211 G255 G256 N280 T281 A282 D315 A316
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E137 H288 K329
Catalytic site (residue number reindexed from 1) E110 H261 K302
Enzyme Commision number 2.5.1.46: deoxyhypusine synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0034038 deoxyhypusine synthase activity
GO:0042802 identical protein binding
Biological Process
GO:0006412 translation
GO:0008216 spermidine metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0008612 peptidyl-lysine modification to peptidyl-hypusine
GO:0042102 positive regulation of T cell proliferation
GO:0042593 glucose homeostasis
GO:0046203 spermidine catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1roz, PDBe:1roz, PDBj:1roz
PDBsum1roz
PubMed15100216
UniProtP49366|DHYS_HUMAN Deoxyhypusine synthase (Gene Name=DHPS)

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