Structure of PDB 6cq2 Chain A Binding Site BS06

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 IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain6cq2 Chain A Residue 805 [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)		G112 H139 H389
Binding residue
(residue number reindexed from 1)		G97 H124 H373
Annotation score3
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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