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Receptor Information

>1seu 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 ID

SA3

InChI

InChI=1S/C26H21N3O9/c30-7-14-21(33)22(34)23(35)26(38-14)29-13-6-9(32)2-4-11(13)16-18-17(24(36)28-25(18)37)15-10-3-1-8(31)5-12(10)27-19(15)20(16)29/h1-6,14,21-23,26-27,30-35H,7H2,(H,28,36,37)/t14-,21-,22+,23-,26?/m1/s1

InChIKey

URWNZLQOQBNPOF-FQCBRIBZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1O)[nH]c3c2c4c(c5c3n(c6c5ccc(c6)O)C7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)NC4=O
OpenEye OEToolkits 1.5.0	c1cc2c(cc1O)[nH]c3c2c4c(c5c3n(c6c5ccc(c6)O)C7C(C(C(C(O7)CO)O)O)O)C(=O)NC4=O
CACTVS 3.341	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47
CACTVS 3.341	OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47
ACDLabs 10.04	O=C2c1c6c(c4c(c1C(=O)N2)c3ccc(O)cc3n4)n(c5cc(O)ccc56)C7OC(C(O)C(O)C7O)CO

Formula

C26 H21 N3 O9

Name

2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE

ChEMBL

DrugBank

ZINC

PDB chain

1seu Chain D Residue 990 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1seu Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex
Resolution	3.0 Å
Binding residue (original residue number in PDB)	N352 R364
Binding residue (residue number reindexed from 1)	N152 R164
Annotation score	1
Binding affinity	BindingDB: IC50=2300nM

Enzyme Commision number

5.6.2.1: DNA topoisomerase.

	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

PDB	RCSB:1seu, PDBe:1seu, PDBj:1seu
PDBsum	1seu
PubMed	15801827
UniProt	P11387\|TOP1_HUMAN DNA topoisomerase 1 (Gene Name=TOP1)

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Structure of PDB 1seu Chain A Binding Site BS04