Structure of PDB 1rr8 Chain C Binding Site BS03

Receptor Information
>1rr8 Chain C (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAWKWWEEERYPEGIKWKFLEHKGPVFAPPYEPLPENVKFYYDGKVMKLS
PKAEEVATFFAKMLDHEYTTKEIFRKNFFKDWRKEMTNEEKNIITNLSKC
DFTQMSQYFKAQTEARKQMSKEEKLKIKEENEKLLKEYGFCIMDNHKERI
ANFKIEPPGLSRGRGNHPKMGMLKRRIMPEDIIINCSKDAKVPSPPPGHK
WKEVRHDNKVTWLVSWTENIQGSIKYIMLNPSSRIKGEKDWQKYETARRL
KKCVDKIRNQYREDWKSKEMKVRQRAVALYFIDKLALRAGNEKEEGETAD
TVGCCSLRVEHINLHPELDGQEYVVEFDFLGKDSIRYYNKVPVEKRVFKN
LQLFMENKQPEDDLFDRLNTGILNKHLQDLMEGLTAKVFRTYNASITLQQ
QLKELTAPDENIPAKILSYNRANRAVAILCNHQQAPREENKQIALGTSKL
NYLDPRITVAWCKKWGVPIEKIYNKTQREKFAWAIDMADEDYEF
Ligand information
Ligand IDTTG
InChIInChI=1S/C23H25N3O6/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyDPQJTQJZJNYUEC-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O
CACTVS 3.341CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
ACDLabs 10.04O=C(O)C(O)(C=4C=C3c2nc1ccc(O)c(c1cc2CN3C(=O)C=4CO)CN(C)C)CC
CACTVS 3.341CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
OpenEye OEToolkits 1.5.0CC[C@](C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O
FormulaC23 H25 N3 O6
Name2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROXY-BUTYRIC ACID;
HYDROLYZED PRODUCT OF TOPOTECAN
ChEMBL
DrugBank
ZINCZINC000022067027
PDB chain1rr8 Chain A Residue 1991 [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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PDB1rr8 Mechanisms of camptothecin resistance by human topoisomerase I mutations
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R364 K532 D533 T718 N722
Binding residue
(residue number reindexed from 1)		R164 K332 D333 T447 N451
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rr8, PDBe:1rr8, PDBj:1rr8
PDBsum1rr8
PubMed15165849
UniProtP11387|TOP1_HUMAN DNA topoisomerase 1 (Gene Name=TOP1)

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