Structure of PDB 4g0v Chain B Binding Site BS05

Receptor Information
>4g0v Chain B (length=666) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKIKGIPKLDDANDAGGKHSLECTLILTEGDSAKSLAVSGLGVIGRDRYG
VFPLRGKILNVREASHKQIMENAEINNIIKIVGLQYKKSYDDAESLKTLR
YGKIMIMTDQDQDGSHIKGLLINFIHHNWPSLLKHGFLEEFIAKEAKEYF
ADMERHRILFRYAGPEDDAAITLAFSKKKIDDRKEWLTNFMEDRRQRRLK
HLTYNDFINKELILFSNSDNERSIPSLVDGFKPGQRKVLFTCFKRNDKRE
VKVAQLAGSVAEMSAYHHGEQALMMTIVNLAQNFVGSNNINLLQPIGQFG
TRLHGGKDAASPRYIFTMLSTLARLLFPAVDDNLLKFLYDDNQRVEPEWY
IPIIPMVLINGAEGIGTGWACKLPNYDAREIVNNVRRMLDGLDPHPMLPN
YKNFKGTIQELGQNQYAVSGEIFVVDRNTVEITELPVRTWTQVYKEQVLE
PMLNGPALISDYKEYHTDTTVKFVVKMTEEKLAQAEAAGLHKVFKLQTTL
TCNSMVLFDHMGCLKKYETVQDILKEFFDLRLSYYGLRKEWLVGMLGAES
TKLNNQARFILEKIQGKITIENRSKKDLIQMLVQRGYESDPVKAWKEAQG
PDFNYILNMSLWSLTKEKVEELIKQRDAKGREVNDLKRKSPSDLWKEDLA
AFVEELDKVESQERED
Ligand information
Ligand IDMIX
InChIInChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChIKeyKKZJGLLVHKMTCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
ACDLabs 10.04O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O
OpenEye OEToolkits 1.5.0c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
FormulaC22 H28 N4 O6
Name1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE;
MITOXANTRONE;
1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
ChEMBLCHEMBL58
DrugBankDB01204
ZINCZINC000003794794
PDB chain4g0v Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g0v On the structural basis and design guidelines for type II topoisomerase-targeting anticancer drugs
Resolution2.548 Å
Binding residue
(original residue number in PDB)		R503 G504 K505 E522 Q778
Binding residue
(residue number reindexed from 1)		R55 G56 K57 E74 Q271
Annotation score1
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524 ATP binding
Biological Process
GO:0006259 DNA metabolic process
GO:0006265 DNA topological change

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4g0v, PDBe:4g0v, PDBj:4g0v
PDBsum4g0v
PubMed24038465
UniProtQ02880|TOP2B_HUMAN DNA topoisomerase 2-beta (Gene Name=TOP2B)

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