Structure of PDB 6cq2 Chain A Binding Site BS04

Receptor Information
>6cq2 Chain A (length=688) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRRLVIVESPTKARKLASYLGSGYIVESSRGHIRDLPRAASDVPAKYKS
QPWARLGVNVDADFEPLYIISPEKRSTVSELRGLLKDVDELYLATDGDRE
GEAIAWHLLETLKPRIPVKRMVFHEITEPAIRAAAEHPRDLDIDLVDAQE
TRRILDRLYGYEVSPVLWKKVAPKLSAGRVQSVATRIIVARERDRMAFRS
AAYWDILAKLDASVSDPDAAPPTFSARLTAVAGRRVATGRDFDSLGTLRK
GDEVIVLDEGSATALAAGLDGTQLTVASAEEKPYARRPYPPFMTSTLQQE
ASRKLRFSAERTMSIAQRLYENGYITYMRTDSTTLSESAINAARTQARQL
YGDEYVAPAPRQYTRKVKNAQEHEAIRPAGETFATPDAVRRELDGPNIDD
FRLYELIWQRTVASQMADARGMTLSLRITGMSGHQEVVFSATGRTLTFPG
FLKAYVETVDELVGGEADDAERRLPHLTPGQRLDIVELTPDGHATNPPAR
YTEASLVKALEELGIGRPSTYSSIIKTIQDRGYVHKKGSALVPSWVAFAV
TGLLEQHFGRLVDYDFTAAMEDELDEIAAGNERRTNWLNNFYFGGDHGVP
DSVARSGGLKKLVGINLEGIDAREVNSIKLFDDTHGRPIYVRVGKNGPYL
ERLVAGDTGEPTPQRANLSDSITPDELTLQVAEELFAT
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain6cq2 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cq2 Investigating mycobacterial topoisomerase I mechanism from the analysis of metal and DNA substrate interactions at the active site.
Resolution3.004 Å
Binding residue
(original residue number in PDB)		D220 D507 H509
Binding residue
(residue number reindexed from 1)		D205 D491 H493
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E24 D111 D113 E115 Y342 R344 H389
Catalytic site (residue number reindexed from 1) E9 D96 D98 E100 Y327 R329 H373
Enzyme Commision number 5.6.2.1: DNA topoisomerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003916 DNA topoisomerase activity
GO:0003917 DNA topoisomerase type I (single strand cut, ATP-independent) activity
Biological Process
GO:0006265 DNA topological change

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6cq2, PDBe:6cq2, PDBj:6cq2
PDBsum6cq2
PubMed29905859
UniProtP9WG49|TOP1_MYCTU DNA topoisomerase 1 (Gene Name=topA)

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