Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17048 | Target Info | |||
| Target Name | DNA topoisomerase II alpha (TOP2A) | ||||
| Synonyms | DNA topoisomerase II, alpha isozyme; DNA topoisomerase 2alpha; DNA topoisomerase 2-alpha | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TOP2A | ||||
| Biochemical Class | Topoisomerase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1ZXN Human DNA topoisomerase IIa ATPase/ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [1] |
| PDB Sequence |
SVERIYQKKT
38 QLEHILLRPD48 TYIGSVELVT58 QQMWVYDEDV68 GINYREVTFV78 PGLYKIFDEI 88 LVNAADNKQR98 DPKMSCIRVT108 IDPENNLISI118 WNNGKGIPVV128 EHKVEKMYVP 138 ALIFGQLLTS148 SNYDDDEKKV158 TGGRNGYGAK168 LCNIFSTKFT178 VETASREYKK 188 MFKQTWMDNM198 GRAGEMELKP208 FNGEDYTCIT218 FQPDLSKFKM228 QSLDKDIVAL 238 MVRRAYDIAG248 STKDVKVFLN258 GNKLPVKGFR268 SYVDMYLKVI289 HEQVNHRWEV 299 CLTMSEKGFQ309 QISFVNSIAT319 SKGGRHVDYV329 ADQIVTKLVH354 QVKNHMWIFV 364 NALIENPTFD374 SQTKENMTLQ384 PKSFGSTCQL394 SEKFIKAAIG404 IVESILNWVK 416 FKAQVQ
|
|||||
|
|
GLU87
4.988
ASN91
2.836
ALA92
3.948
ASP94
4.434
ASN95
3.224
ARG98
3.568
ASN120
2.975
LYS123
4.730
ILE125
3.504
ILE141
3.228
PHE142
3.709
THR147
4.130
|
|||||
| PDB ID: 4R1F Re-refined Human DNA topoisomerase IIa (ATPase and transducer domains) in complex with ADP and SO4 | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [2] |
| PDB Sequence |
SVERIYQKKT
38 QLEHILLRPD48 TYIGSVELVT58 QQMWVYDEDV68 GINYREVTFV78 PGLYKIFDEI 88 LVNAADNKQR98 DPKMSCIRVT108 IDPENNLISI118 WNNGKGIPVV128 EHKVEKMYVP 138 ALIFGQLLTS148 SNYDDDEKKV158 TGGRNGYGAK168 LCNIFSTKFT178 VETASREYKK 188 MFKQTWMDNM198 GRAGEMELKP208 FNGEDYTCIT218 FQPDLSKFKM228 QSLDKDIVAL 238 MVRRAYDIAG248 STKDVKVFLN258 GNKLPVKGFR268 SYVDMYLKVI289 HEQVNHRWEV 299 CLTMSEKGFQ309 QISFVNSIAT319 SKGGRHVDYV329 ADQIVTKLVH354 QVKNHMWIFV 364 NALIENPTFD374 SQTKENMTLQ384 PKSFGSTCQL394 SEKFIKAAIG404 IVESILNWVK 416 FKAQVQ
|
|||||
|
|
GLU87
4.914
ASN91
2.712
ALA92
4.086
ASP94
4.329
ASN95
3.257
ARG98
3.624
ASN120
2.960
LYS123
4.646
ILE125
3.373
ILE141
3.174
PHE142
3.604
THR147
3.831
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Nucleotide-dependent domain movement in the ATPase domain of a human type IIA DNA topoisomerase. J Biol Chem. 2005 Nov 4;280(44):37041-7. | ||||
| REF 2 | Structure of the N-terminal Gyrase B fragment in complex with ADP?Pi reveals rigid-body motion induced by ATP hydrolysis. PLoS One. 2014 Sep 9;9(9):e107289. | ||||
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