Structure of PDB 1zau Chain A Binding Site BS01

Receptor Information
>1zau Chain A (length=321) 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
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 chain1zau Chain A Residue 400 [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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PDB1zau NAD+-dependent DNA Ligase (Rv3014c) from Mycobacterium tuberculosis: CRYSTAL STRUCTURE OF THE ADENYLATION DOMAIN AND IDENTIFICATION OF NOVEL INHIBITORS
Resolution3.15 Å
Binding residue
(original residue number in PDB)		L92 N94 L122 K123 E184 H236 V298 K300
Binding residue
(residue number reindexed from 1)		L85 N87 L115 K116 E177 H229 V291 K293
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

View graph for
Molecular Function
External links
PDB RCSB:1zau, PDBe:1zau, PDBj:1zau
PDBsum1zau
PubMed15901723
UniProtP9WNV1|DNLJ_MYCTU DNA ligase A (Gene Name=ligA)

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