Structure of PDB 6kdu Chain A Binding Site BS01

Receptor Information
>6kdu Chain A (length=321) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTAPEVLRQWQALAAEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQ
HPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGR
IHAEVGDAAHYLCELKIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNA
RTIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPF
ANPRNSAAGSLRQKDPAVTARRRLRMICHGLGHVEGFRPATLHQAYLALR
AWGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQ
RRLGSTSRAPRWAIAYKYPPE
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6kdu 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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PDB6kdu Salt bridges at the subdomain interfaces of the adenylation domain and active-site residues of Mycobacterium tuberculosis NAD + -dependent DNA ligase A (MtbLigA) are important for the initial steps of nick-sealing activity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S91 L92 K123 R144 H236 K300 K324
Binding residue
(residue number reindexed from 1)		S84 L85 K116 R137 H229 K293 K317
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:6kdu, PDBe:6kdu, PDBj:6kdu
PDBsum6kdu
PubMed34076591
UniProtP9WNV1|DNLJ_MYCTU DNA ligase A (Gene Name=ligA)

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