Structure of PDB 3sgi Chain A Binding Site BS01

Receptor Information
>3sgi Chain A (length=408) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQ
HPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGR
IHAEVGDAAHYLCELKIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNA
RTIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPF
ANPRNSAAGSLRQKDPAVTARRRLRMICHGLGHVEGFRPATLHQAYLALR
AWGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQ
RRLGSTSRAPRWAIAYKYPPEEAQTKLLDIRVNVGRTGRITPFAFMTPVK
VAGSTVGQATLHNASEIKRKGVLIGDTVVIRKAGDVIPEVLGPVVELRDG
SEREFIMP
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 chain3sgi Chain A Residue 616 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sgi Crystal Structure of Domain deleted mutant of Mycobacterium tuberculosis NAD+ dependent DNA ligase capture the AMP cofactor in a new state
Resolution3.5 Å
Binding residue
(original residue number in PDB)		L92 K123 E184 H236 V298
Binding residue
(residue number reindexed from 1)		L85 K116 E177 H229 V291
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E121 K123 D125 H236 K324
Catalytic site (residue number reindexed from 1) E114 K116 D118 H229 K317
Enzyme Commision number 6.5.1.2: DNA ligase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003911 DNA ligase (NAD+) activity
Biological Process
GO:0006260 DNA replication
GO:0006281 DNA repair

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Molecular Function
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Biological Process
External links
PDB RCSB:3sgi, PDBe:3sgi, PDBj:3sgi
PDBsum3sgi
PubMed
UniProtP9WNV1|DNLJ_MYCTU DNA ligase A (Gene Name=ligA)

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