Structure of PDB 5k4u Chain C Binding Site BS01

Receptor Information
>5k4u Chain C (length=320) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKGV
EKLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTTR
YALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVYT
ELLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQKK
CVCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPSE
LRFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYDI
DMMSEDMLRQIPILHGLPSL
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 chain5k4u Chain C Residue 6401 [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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PDB5k4u Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G6009 G6012 Q6013 I6014 D6035 V6036 D6055 C6056 L6077 P6078 A6079 M6081 P6117 T6119 Y6144 K6148 L6171 I6174
Binding residue
(residue number reindexed from 1)		G8 G11 Q12 I13 D34 V35 D54 C55 L76 P77 A78 M80 P116 T118 Y143 K147 L170 I173
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.103: L-threonine 3-dehydrogenase.
External links