Structure of PDB 1j5p Chain A Binding Site BS01

Receptor Information
>1j5p Chain A (length=235) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSD
VSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKN
SPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVF
EGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRIS
SAIGNYEFKIENISMLTVYSILRTLRNLESKIIFG
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 chain1j5p Chain A Residue 300 [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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PDB1j5p Crystal structure of aspartate dehydrogenase (TM1643) from Thermotoga maritima at 1.9 A resolution
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N10 I11 D28 R29 I30 C55 A56 S57 A60 E63 Y64 I78 S79 A109 T223
Binding residue
(residue number reindexed from 1)		N12 I13 D30 R31 I32 C57 A58 S59 A62 E65 Y66 I80 S81 A111 T217
Annotation score4
Enzymatic activity
Enzyme Commision number 1.4.1.21: aspartate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
GO:0033735 aspartate dehydrogenase activity
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1j5p, PDBe:1j5p, PDBj:1j5p
PDBsum1j5p
PubMed
UniProtQ9X1X6|ASPD_THEMA L-aspartate dehydrogenase (Gene Name=nadX)

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