Structure of PDB 4yr9 Chain E Binding Site BS01

Receptor Information
>4yr9 Chain E (length=308) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPRVLITGGLGQLGVGLANLLRKRFGKDNVILSDIRKPPAHVFHSGPFVY
ANILDYKSLREIVVNHRISWLFHYSALLSAVGEANVSLARDVNITGLHNV
LDVAAEYNVRLFVPSTIGAFGPTSPRNPAPDLCIQRPRTIYGVSKVHTEL
MGEYYYYRYGLDFRCLRYPGIISADSPGGGTTDYAVQIFHAAAKNGTFEC
NLEAGTRLPMMYISDCLRATLEVMEAPAERLSMRTYNISAMSFTPEELAQ
ALRKHAPDFQITYCVDPLRQAIAESWPMILDDSNARKDWGWKHDFDLPEL
VATMLNFH
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 chain4yr9 Chain E Residue 1001 [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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PDB4yr9 Structural insights on mouse l-threonine dehydrogenase: A regulatory role of Arg180 in catalysis
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G65 Q66 L67 D88 I89 R90 N106 I107 Y128 S129 A130 V146 P168 T170 Y195 K199 Y222 I225
Binding residue
(residue number reindexed from 1)		G11 Q12 L13 D34 I35 R36 N52 I53 Y74 S75 A76 V92 P114 T116 Y141 K145 Y168 I171
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.103: L-threonine 3-dehydrogenase.
External links
PDB RCSB:4yr9, PDBe:4yr9, PDBj:4yr9
PDBsum4yr9
PubMed26492815
UniProtQ8K3F7|TDH_MOUSE L-threonine 3-dehydrogenase, mitochondrial (Gene Name=Tdh)

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