Structure of PDB 4g0u Chain B Binding Site BS04

Receptor Information
>4g0u Chain B (length=668) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIPKLDDANDAGGKHSLECTLILTEGDSAKSLAVSGLGVIGRDRYGVFPL
RGKILNVREASHKQIMENAEINNIIKIVGLQYKKSYDDAESLKTLRYGKI
MIMTDQDQDGSHIKGLLINFIHHNWPSLLKHGFLEEFITAKEAKEYFADM
ERHRILFRYAGPEDDAAITLAFSKKKIDDRKEWLTNFMEDRRQRRLTKHL
TYNDFINKELILFSNSDNERSIPSLVDGFKPGQRKVLFTCFKRNDKREVK
VAQLAGSVAEMSAYHHGEQALMMTIVNLAQNFVGSNNINLLQPIGQFGTR
LHGGKDAASPRYIFTMLSTLARLLFPAVDDNLLKFLYDDNQRVEPEWYIP
IIPMVLINGAEGIGTGWACKLPNYDAREIVNNVRRMLDGLDPHPMLPNYK
NFKGTIQELGQNQYAVSGEIFVVDRNTVEITELPVRTWTQVYKEQVLEPM
LNGTDKTPALISDYKEYHTDTTVKFVVKMTEEKLAQAEAAGLHKVFKLQT
TLTCNSMVLFDHMGCLKKYETVQDILKEFFDLRLSYYGLRKEWLVGMLGA
ESTKLNNQARFILEKIQGKITIENRSKKDLIQMLVQRGYESDPVKAWKEA
QGPDFNYILNMSLWSLTKEKVEELIKQRDAKGREVNDLKRKSPSDLWKED
LAAFVEELDKVESQERED
Ligand information
Ligand IDASW
InChIInChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
InChIKeyXCPGHVQEEXUHNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3)cccc4)C
CACTVS 3.370COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
OpenEye OEToolkits 1.7.6COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C
FormulaC21 H19 N3 O3 S
NameN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;
Amsacrine
ChEMBLCHEMBL43
DrugBankDB00276
ZINCZINC000003812923
PDB chain4g0u Chain B Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g0u On the structural basis and design guidelines for type II topoisomerase-targeting anticancer drugs
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P455 R503 G504 E522
Binding residue
(residue number reindexed from 1)		P3 R51 G52 E70
Annotation score1
Binding affinityBindingDB: EC50=11000nM,IC50=2760nM
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:4g0u, PDBe:4g0u, PDBj:4g0u
PDBsum4g0u
PubMed24038465
UniProtQ02880|TOP2B_HUMAN DNA topoisomerase 2-beta (Gene Name=TOP2B)

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