Structure of PDB 6ksc Chain A Binding Site BS01

Receptor Information
>6ksc 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]
QTAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQ
HPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGR
IHAEVGDAAHYLCELRIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNA
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 chain6ksc 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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PDB6ksc 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.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E121 L122 R123 R144 E184 H236 K300
Binding residue
(residue number reindexed from 1)		E114 L115 R116 R137 E177 H229 K293
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:6ksc, PDBe:6ksc, PDBj:6ksc
PDBsum6ksc
PubMed34076591
UniProtP9WNV1|DNLJ_MYCTU DNA ligase A (Gene Name=ligA)

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