Structure of PDB 5lc1 Chain B Binding Site BS01

Receptor Information
>5lc1 Chain B (length=321) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMPRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKG
VEKLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTT
RYALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVY
TELLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQK
KCVCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPS
ELRFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYD
IDMMSEDMLRQIPILHGLPSL
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 chain5lc1 Chain B Residue 500 [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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PDB5lc1 Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G9 G12 Q13 I14 D35 V36 C56 L77 P78 A79 M81 I95 P117 T119 Y144 K148 L171 I174
Binding residue
(residue number reindexed from 1)		G9 G12 Q13 I14 D35 V36 C56 L77 P78 A79 M81 I95 P117 T119 Y144 K148 L171 I174
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.103: L-threonine 3-dehydrogenase.
External links