Structure of PDB 1qzr Chain A Binding Site BS02

Receptor Information
>1qzr Chain A (length=382) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SASDKYQKISQLEHILKRPDTYIGSVETQEQLQWIYDEETDCMIEKNVTI
VPGLFKIFDEILVNAADNKVRDPSMKRIDVNIHAEEHTIEVKNDGKGIPI
EIHNKENIYIPEMIFGHLLTSSNYDDDEKKVTGGRNGYGAKLCNIFSTEF
ILETADLNVGQKYVQKWENNMSICHPPKITSYKKGPSYTKVTFKPDLTRF
GMKELDNDILGVMRRRVYDINGSVRDINVYLNGKSLKIRNFKNYVELYLK
SLIPTILYERINNRWEVAFAVSDISFQQISFVNSIATTMGGTHVNYITDQ
IVKKISEILKKVKSFQIKNNMFIFINCLIENPAFTSQTKEQLTTRVKDFG
SRCEIPLEYINKIMKTDLATRMFEIADANEEN
Ligand information
Ligand IDCDX
InChIInChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m1/s1
InChIKeyBMKDZUISNHGIBY-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
CACTVS 3.341C[CH](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
ACDLabs 10.04O=C2NC(=O)CN(CC(N1CC(=O)NC(=O)C1)C)C2
FormulaC11 H16 N4 O4
Name(S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE;
ICRF-187
ChEMBLCHEMBL1231714
DrugBank
ZINCZINC000087515510
PDB chain1qzr Chain B Residue 901 [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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PDB1qzr Structure of the topoisomerase II ATPase region and its mechanism of inhibition by the chemotherapeutic agent ICRF-187
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H20 T27 Y28 N142 Y144 Q365
Binding residue
(residue number reindexed from 1)		H14 T21 Y22 N136 Y138 Q337
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qzr, PDBe:1qzr, PDBj:1qzr
PDBsum1qzr
PubMed12963818
UniProtP06786|TOP2_YEAST DNA topoisomerase 2 (Gene Name=TOP2)

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