Structure of PDB 6zy5 Chain B Binding Site BS04

Receptor Information
>6zy5 Chain B (length=760) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRIKGIPKLDDANDAGGRNSTECTLILTEGDSAKTLAVSGLGVVGRDKYG
VFPLRGKILNVREASHKQIMENAEINNIIKIVGLQYKKNYEDEDSLKTLR
YGKIMIMTDQDQDGSHIKGLLINFIHHNWPSLLRHRFLEEFITPIVKVSK
NKQEMAFYSLPEFEEWKSSTPNHKKWKVKYYKGLGTSTSKEAKEYFADMK
RHRIQFKYSGPEDDAAISLAFSKKQIDDRKEWLTNFMEDRRQRKLLGLPE
DYLYGQTTTYLTYNDFINKELILFSNSDNERSIPSMVDGLKPGQRKVLFT
CFKRNDKREVKVAQLAGSVAEMSSYHHGEMSLMMTIINLAQNFVGSNNLN
LLQPIGQFGTRLHGGKDSASPRYIFTMLSSLARLLFPPKDDHTLKFLYDD
NQRVEPEWYIPIIPMVLINGAEGIGTGWSCKIPNFDVREIVNNIRRLMDG
EEPLPMLPSYKNFKGTIEELAPNQYVISGEVAILNSTTIEISELPVRTWT
QTYKEQVLEPMLNGTEKTPPLITDYREYHTDTTVKFVVKMTEEKLAEAER
VGLHKVFKLQTSLTCNSMVLFDHVGCLKKYDTVLDILRDFFELRLKYYGL
RKEWLLGMLGAESAKLNNQARFILEKIDGKIIIENKPKKELIKVLIQRGY
DSDPVKAWKEAQQKVSGPTFNYLLDMPLWYLTKEKKDELCRLRNEKEQEL
DTLKRKSPSDLWKEDLATFIEELEAVEAKEKQDEQVGLPGKGGKAKGKKT
QMAEVLPSPR
Ligand information
Ligand IDEVP
InChIInChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
InChIKeyVJJPUSNTGOMMGY-MRVIYFEKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26
OpenEye OEToolkits 1.7.2CC1OCC2C(O1)C(C(C(O2)OC3c4cc5c(cc4C(C6C3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O
OpenEye OEToolkits 1.7.2C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O
ACDLabs 12.01O=C1OCC7C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3cc4C7OC6OC5C(OC(OC5)C)C(O)C6O
CACTVS 3.370COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH]5CO[CH](C)O[CH]5[CH](O)[CH]4O)c6cc7OCOc7cc26
FormulaC29 H32 O13
Name(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside;
Etoposide;
VP-16
ChEMBLCHEMBL44657
DrugBankDB00773
ZINCZINC000003938684
PDB chain6zy5 Chain F Residue 101 [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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PDB6zy5 Structural basis for allosteric regulation of Human Topoisomerase II alpha.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		G462 R487
Binding residue
(residue number reindexed from 1)		G30 R55
Annotation score1
Binding affinityBindingDB: EC50=810nM,IC50=56000nM
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003677 DNA binding
GO:0003682 chromatin binding
GO:0003723 RNA binding
GO:0003916 DNA topoisomerase activity
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005080 protein kinase C binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0008301 DNA binding, bending
GO:0042803 protein homodimerization activity
GO:0043130 ubiquitin binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000712 resolution of meiotic recombination intermediates
GO:0000819 sister chromatid segregation
GO:0002244 hematopoietic progenitor cell differentiation
GO:0006259 DNA metabolic process
GO:0006265 DNA topological change
GO:0006266 DNA ligation
GO:0006974 DNA damage response
GO:0007059 chromosome segregation
GO:0007143 female meiotic nuclear division
GO:0030261 chromosome condensation
GO:0030263 apoptotic chromosome condensation
GO:0040016 embryonic cleavage
GO:0042752 regulation of circadian rhythm
GO:0043065 positive regulation of apoptotic process
GO:0045870 positive regulation of single stranded viral RNA replication via double stranded DNA intermediate
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0048511 rhythmic process
GO:0060255 regulation of macromolecule metabolic process
GO:1905463 negative regulation of DNA duplex unwinding
Cellular Component
GO:0000228 nuclear chromosome
GO:0000775 chromosome, centromeric region
GO:0000793 condensed chromosome
GO:0001673 male germ cell nucleus
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005814 centriole
GO:0009330 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex
GO:0032991 protein-containing complex
GO:1990904 ribonucleoprotein complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zy5, PDBe:6zy5, PDBj:6zy5
PDBsum6zy5
PubMed34016969
UniProtP11388|TOP2A_HUMAN DNA topoisomerase 2-alpha (Gene Name=TOP2A)

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