Structure of PDB 7zbg Chain A Binding Site BS02

Receptor Information
>7zbg Chain A (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVERVYQKKTQLEHILLRPDTYIGSVEPLTQFMWVYDEDVGMNCREVTFV
PGLYKIFDEILVNAADNKQRDKNMTCIKVSIDPESNIISIWNNGKGIPVV
EHKVEKVYVPALIFGQLLTSSNYDDDEKKVTGGRNGYGAKLCNIFSTKFT
VETACKEYKHSFKQTWMNNMMKTSEAKIKHFDGEDYTCITFQPDLSKFKM
EKLDKDIVALMTRRAYDLAGSCRGVKVMFNGKKLPVNGFRSYVDLYVKDK
LDETGVALKVIHELANERWDVCLTLSEKGFQQISFVNSIATTKGGRHVDY
VVDQVVGKLPFQVKNHIWVFINCLIENPTFDSQTKENMTLQPKSFGSKCQ
LSEKFFKAASNCG
Ligand information
Ligand IDITH
InChIInChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+
InChIKeyOBYGAPWKTPDTAS-OCAPTIKFSA-P
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
OpenEye OEToolkits 2.0.7CC(C(C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
OpenEye OEToolkits 2.0.7C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
CACTVS 3.385C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
FormulaC12 H20 N4 O4
Name4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain7zbg Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zbg A comprehensive structural analysis of the ATPase domain of human DNA topoisomerase II beta bound to AMPPNP, ADP, and the bisdioxopiperazine, ICRF193.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T65 Y66 Y181
Binding residue
(residue number reindexed from 1)		T21 Y22 Y137
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:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:7zbg, PDBe:7zbg, PDBj:7zbg
PDBsum7zbg
PubMed35660158
UniProtQ02880|TOP2B_HUMAN DNA topoisomerase 2-beta (Gene Name=TOP2B)

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