Structure of PDB 1rrj Chain A Binding Site BS04

Receptor Information
>1rrj 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
LEVQATDREENKQIALGTSKLSYLDPRITVAWCKKWGVPIEKIYNKTQRE
KFAWAIDMADEDYEF
Ligand information
Ligand IDTTC
InChIInChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
InChIKeyUCFGDBYHRUNTLO-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
CACTVS 3.341CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
OpenEye OEToolkits 1.5.0CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O
OpenEye OEToolkits 1.5.0CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O
ACDLabs 10.04O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)c(c(O)cc5)CN(C)C
FormulaC23 H23 N3 O5
Name(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE;
TOPOTECAN, HYCAMTIN
ChEMBLCHEMBL84
DrugBankDB01030
ZINCZINC000001611274
PDB chain1rrj Chain B Residue 990 [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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PDB1rrj Mechanisms of camptothecin resistance by human topoisomerase I mutations
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D533 T718
Binding residue
(residue number reindexed from 1)		D333 T518
Annotation score1
Binding affinityBindingDB: EC50=54nM,IC50=5250nM,Kd=26.5nM
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:1rrj, PDBe:1rrj, PDBj:1rrj
PDBsum1rrj
PubMed15165849
UniProtP11387|TOP1_HUMAN DNA topoisomerase 1 (Gene Name=TOP1)

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