Structure of PDB 7k72 Chain C Binding Site BS01

Receptor Information
>7k72 Chain C (length=318) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQH
PELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGRI
HAEVGDAAHYLCELKIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNAR
TIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPFA
NPRNSAAGSLRQKDPAVTARRRLRMICHGLGHVEGFRPATLHQAYLALRA
WGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQR
RLGSTSRAPRWAIAYKYP
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 chain7k72 Chain C 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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PDB7k72 Structure of DNA ligase A from Mycobacterium tuberculosis bound to NAD
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H27 Y31 Y32 P37 I39 D41 F44 D45 S91 L92 E121 K123 I124 R144 E184 H236 K300 K324
Binding residue
(residue number reindexed from 1)		H19 Y23 Y24 P29 I31 D33 F36 D37 S83 L84 E113 K115 I116 R136 E176 H228 K292 K316
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.2: DNA ligase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003911 DNA ligase (NAD+) activity

View graph for
Molecular Function
External links
PDB RCSB:7k72, PDBe:7k72, PDBj:7k72
PDBsum7k72
PubMed
UniProtP9WNV1|DNLJ_MYCTU DNA ligase A (Gene Name=ligA)

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