Structure of PDB 8gjb Chain A Binding Site BS01

Receptor Information
>8gjb Chain A (length=320) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRVLITGGLGQIGTDLTLALREKFGADSVLTSDLVTPPEKHPLAGGKGY
QHLNCMDRDAYEKLVKDFKPTWLFHLPAIMSVRGEAEPQLAMNLNINSTR
HALDLARDYKMRCFIPSTIAAFGDKCGKVNTKDDTILNPSTVYGVTKVFT
EMIGTYYREKMGTDFRSVRFPGIISAATLPGGGATDYAIHMYHCALLGKK
YVCPVRRDEPLPMLYMPDALGGVIKLMEASDSCLKRAVYNISGFSFTPEQ
LRASIEARMKRPLEVEYVEGPAQSIAHSWPDSLDDSNARQDWGYETKYDV
DKMTDDMLRQIPVLHGLPSL
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 chain8gjb Chain A Residue 401 [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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PDB8gjb Structure, allosteric regulation and metabolic activity of L-threonine 3-Dehydrogenase from Trypanosoma cruzi
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G20 G23 Q24 I25 D46 L47 L65 N66 C67 L88 P89 A90 M92 L106 P128 T130 Y155 K159 F182 I185
Binding residue
(residue number reindexed from 1)		G8 G11 Q12 I13 D34 L35 L53 N54 C55 L76 P77 A78 M80 L94 P116 T118 Y143 K147 F170 I173
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.103: L-threonine 3-dehydrogenase.
External links