Structure of PDB 6c8q Chain F Binding Site BS01

Receptor Information
>6c8q Chain F (length=264) Species: 226185 (Enterococcus faecalis V583) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTTLQEKIIQELGVLPTIDPKEEVRKSIDFLKAYLTKHPFLKTFVLGISG
GQDSTLAGRLAQLAMTEMREETGDMSYQFIAIRLPYGEQADEADAQAALA
FIQPDVSLRVDIKPAVDAMVGSLENAGVQISDFNKGNMKARQRMITQYAV
AGENAGAVIGTDHAAENVTAFFTKYGDGGADILPLFRLNKRQGKALLKEL
GAPEALYLPLVADEVALGVTYDAIDDYLEGKKVSETDQQTIENWYKKGQH
KRHLPITIFDDFWK
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 chain6c8q Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c8q To be published
Resolution2.583 Å
Binding residue
(original residue number in PDB)		Y34 F40 G156 D181
Binding residue
(residue number reindexed from 1)		Y34 F40 G156 D181
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D53 E166
Catalytic site (residue number reindexed from 1) D53 E166
Enzyme Commision number 6.3.1.5: NAD(+) synthase.
Gene Ontology
Molecular Function
GO:0003952 NAD+ synthase (glutamine-hydrolyzing) activity
GO:0004359 glutaminase activity
GO:0005524 ATP binding
GO:0008795 NAD+ synthase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009435 NAD biosynthetic process
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:6c8q, PDBe:6c8q, PDBj:6c8q
PDBsum6c8q
PubMed
UniProtQ830Y9|NADE_ENTFA NH(3)-dependent NAD(+) synthetase (Gene Name=nadE)

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