Structure of PDB 3a9w Chain A Binding Site BS02

Receptor Information
>3a9w Chain A (length=315) Species: 50339 (Thermoplasma volcanium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSN
RDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAK
QHRVEKVVIPSTIGVFGPETPKNKVPSITITRPRTMFGVTKIAAELLGQY
YYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLA
PNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKI
KERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDD
MIDHISEKLGIEGKH
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 chain3a9w Chain A Residue 3001 [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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PDB3a9w Crystal Structure of Binary and Ternary Complexes of Archaeal UDP-galactose 4-Epimerase-like L-Threonine Dehydrogenase from Thermoplasma volcanium.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S8 G9 Q10 I11 D32 I33 L46 D47 V48 L69 A70 L73 V87 P110 S111 K141 Y164 I167
Binding residue
(residue number reindexed from 1)		S8 G9 Q10 I11 D32 I33 L46 D47 V48 L69 A70 L73 V87 P110 S111 K141 Y164 I167
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.103: L-threonine 3-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008743 L-threonine 3-dehydrogenase activity
Biological Process
GO:0006567 threonine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a9w, PDBe:3a9w, PDBj:3a9w
PDBsum3a9w
PubMed22374996
UniProtQ97BK3

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