Structure of PDB 6px2 Chain A Binding Site BS01

Receptor Information
>6px2 Chain A (length=332) Species: 45264 (Acropora millepora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKVGINGFGRIGRLVMRASLEHPEVQVVAVNDPFIDLEYMEYMFKYDSTH
GRFKGTTEVKDGKLVINGNPISVYALKDPAAIPWKEAGADFVVESTGVFT
TTEKASAHLHGGAKKVIISAPSADAPMFVMGVNEKTYDAATMNVVSNASC
TTNCLAPLAKVINDNFGIEEGLMTTIHAYTATQKTVDGPSGKKWRDGRGA
NQNVIPATTGAAKAVGKVIPELNGKLTGMAFRVPVPDVSVVDLTCRLKKP
TSYEEIKKVVKKASETDLKGFLAYTEDQVVSSDFISDTHSSVFDALAGIQ
LNPTFVKLVSWYDNEYGYSHRVVDLIEYMATK
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 chain6px2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6px2 to be submitted
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G8 G10 R11 I12 D33 P34 F35 T97 G98 F100 S120 C151 A182 N315
Binding residue
(residue number reindexed from 1)		G7 G9 R10 I11 D32 P33 F34 T96 G97 F99 S119 C150 A181 N314
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
Cellular Component
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:6px2, PDBe:6px2, PDBj:6px2
PDBsum6px2
PubMed35423531
UniProtA0A3F2YLZ0

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