Structure of PDB 2yy7 Chain B Binding Site BS01

Receptor Information
>2yy7 Chain B (length=312) Species: 262320 (Flavobacterium frigidimaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPKILIIGACGQIGTELTQKLRKLYGTENVIASDIRKLNTDVVNSGPFE
VVNALDFNQIEHLVEVHKITDIYLMAALLSATAEKNPAFAWDLNMNSLFH
VLNLAKAKKIKKIFWPSSIAVFGPTTPKENTPQYTIMEPSTVYGISKQAG
ERWCEYYHNIYGVDVRSIRYPGLISWSTPPGGGTTDYAVDIFYKAIADKK
YECFLSSETKMPMMYMDDAIDATINIMKAPVEKIKIHSSYNLAAMSFTPT
EIANEIKKHIPEFTITYEPDFRQKIADSWPASIDDSQAREDWDWKHTFDL
ESMTKDMIEHLS
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 chain2yy7 Chain B Residue 3002 [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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PDB2yy7 Crystal structure of UDP-galactose 4-epimerase-like L-threonine dehydrogenase belonging to the intermediate short-chain dehydrogenase-reductase superfamily
Resolution2.061 Å
Binding residue
(original residue number in PDB)		G9 C11 G12 Q13 I14 D35 I36 R37 V52 N53 A54 M75 A76 L93 P116 S118 Y143 K147 Y170 L173
Binding residue
(residue number reindexed from 1)		G9 C11 G12 Q13 I14 D35 I36 R37 V52 N53 A54 M75 A76 L93 P116 S118 Y143 K147 Y170 L173
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:2yy7, PDBe:2yy7, PDBj:2yy7
PDBsum2yy7
PubMed21078123
UniProtQ8KZM4

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