Structure of PDB 5k50 Chain C Binding Site BS01

Receptor Information
>5k50 Chain C (length=319) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKGVE
KLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTTRY
ALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVYTE
LLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQKKC
VCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPSEL
RFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYDID
MMSEDMLRQIPILHGLPSL
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 chain5k50 Chain C Residue 1401 [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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PDB5k50 Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		G1009 G1012 Q1013 I1014 D1035 V1036 D1055 C1056 L1077 P1078 A1079 M1081 T1119 Y1144 K1148 L1171 P1172 I1174
Binding residue
(residue number reindexed from 1)		G7 G10 Q11 I12 D33 V34 D53 C54 L75 P76 A77 M79 T117 Y142 K146 L169 P170 I172
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.103: L-threonine 3-dehydrogenase.
External links