Structure of PDB 1tl8 Chain A Binding Site BS04

Receptor Information
>1tl8 Chain A (length=565) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKWKWWEEERYPEGIKWKFLEHKGPVFAPPYEPLPENVKFYYDGKVMKLS
PKAEEVATFFAKMLDHEYTTKEIFRKNFFKDWRKEMTNEEKNIITNLSKC
DFTQMSQYFKAQTEARKQMSKEEKLKIKEENEKLLKEYGFCIMDNHKERI
ANFKIEPPGLFRGRGNHPKMGMLKRRIMPEDIIINCSKDAKVPSPPPGHK
WKEVRHDNKVTWLVSWTENIQGSIKYIMLNPSSRIKGEKDWQKYETARRL
KKCVDKIRNQYREDWKSKEMKVRQRAVALYFIDKLALRAGNEKEEGETAD
TVGCCSLRVEHINLHPELDGQEYVVEFDFLGKDSIRYYNKVPVEKRVFKN
LQLFMENKQPEDDLFDRLNTGILNKHLQDLMEGLTAKVFRTYNASITLQQ
QLKELTAPDENIPAKILSYNRANRAVAILCNHQRAPPKTFEKSMMNLQTK
IDAKKEQLADARRDLKSAKADAKVMKDAKTKKVVESKKKAVQRLEEQLMK
LEVQATDREENKQIALGTSKLNYLDPRITVAWCKKWGVPIEKIYNKTQRE
KFAWAIDMADEDYEF
Ligand information
Ligand IDAI3
InChIInChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1
InChIKeyLXDREMZQGAILJU-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
ACDLabs 10.04O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(OC)c(OC)c4)C5
OpenEye OEToolkits 1.5.0COc1cc2c[nH+]c-3c(c2cc1OC)Cc4c3cc5c(c4)OCO5
FormulaC19 H16 N O4
Name2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM;
AI-III-52
ChEMBL
DrugBankDB07354
ZINC
PDB chain1tl8 Chain D Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tl8 Synthesis and Mechanism of Action Studies of a Series of Norindenoisoquinoline Topoisomerase I Poisons Reveal an Inhibitor with a Flipped Orientation in the Ternary DNA-Enzyme-Inhibitor Complex As Determined by X-ray Crystallographic Analysis
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R364 T718
Binding residue
(residue number reindexed from 1)		R164 T518
Annotation score1
Enzymatic activity
Enzyme Commision number 5.6.2.1: DNA topoisomerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003917 DNA topoisomerase type I (single strand cut, ATP-independent) activity
Biological Process
GO:0006265 DNA topological change
Cellular Component
GO:0005694 chromosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tl8, PDBe:1tl8, PDBj:1tl8
PDBsum1tl8
PubMed16033260
UniProtP11387|TOP1_HUMAN DNA topoisomerase 1 (Gene Name=TOP1)

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