Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T09826 | Target Info | |||
| Target Name | DNA topoisomerase I (TOP1) | ||||
| Synonyms | DNA topoisomerase I | ||||
| Target Type | Successful Target | ||||
| Gene Name | TOP1 | ||||
| Biochemical Class | Topoisomerase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-(1-Dimethylaminomethyl-2-hydroxy-8-hydroxymethyl-9-oxo-9,11-dihydro-indolizino[1,2-B]quinolin-7-YL)-2-hydroxy-butyric acid | Ligand Info | |||
| Canonical SMILES | CCC(C1=C(C(=O)N2CC3=CC4=C(C=CC(=C4CN(C)C)O)N=C3C2=C1)CO)(C(=O)O)O | ||||
| InChI | 1S/C23H25N3O6/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31)/t23-/m0/s1 | ||||
| InChIKey | DPQJTQJZJNYUEC-QHCPKHFHSA-N | ||||
| PubChem Compound ID | 183113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1K4T HUMAN DNA TOPOISOMERASE I (70 KDA) IN COMPLEX WITH THE POISON TOPOTECAN AND COVALENT COMPLEX WITH A 22 BASE PAIR DNA DUPLEX | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
QKWKWWEEER
210 YPEGIKWKFL220 EHKGPVFAPP230 YEPLPENVKF240 YYDGKVMKLS250 PKAEEVATFF 260 AKMLDHEYTT270 KEIFRKNFFK280 DWRKEMTNEE290 KNIITNLSKC300 DFTQMSQYFK 310 AQTEARKQMS320 KEEKLKIKEE330 NEKLLKEYGF340 CIMDNHKERI350 ANFKIEPPGL 360 FRGRGNHPKM370 GMLKRRIMPE380 DIIINCSKDA390 KVPSPPPGHK400 WKEVRHDNKV 410 TWLVSWTENI420 QGSIKYIMLN430 PSSRIKGEKD440 WQKYETARRL450 KKCVDKIRNQ 460 YREDWKSKEM470 KVRQRAVALY480 FIDKLALRAG490 NEKEEGETAD500 TVGCCSLRVE 510 HINLHPELDG520 QEYVVEFDFL530 GKDSIRYYNK540 VPVEKRVFKN550 LQLFMENKQP 560 EDDLFDRLNT570 GILNKHLQDL580 MEGLTAKVFR590 TYNASITLQQ600 QLKELTAPDE 610 NIPAKILSYN620 RANRAVAILC630 NHQRAPPKTF640 EKSMMNLQTK650 IDAKKEQLAD 660 ARRDLKSAKA670 DAKVMKDAKT680 KKVVESKKKA690 VQRLEEQLMK700 LEVQATDREE 710 NKQIALGTSK720 LNLDPRITVA731 WCKKWGVPIE741 KIYNKTQREK751 FAWAIDMADE 761 DYEF
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| PDB ID: 1RRJ Structural Mechanisms of Camptothecin Resistance by Mutations in Human Topoisomerase I | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
QKWKWWEEER
210 YPEGIKWKFL220 EHKGPVFAPP230 YEPLPENVKF240 YYDGKVMKLS250 PKAEEVATFF 260 AKMLDHEYTT270 KEIFRKNFFK280 DWRKEMTNEE290 KNIITNLSKC300 DFTQMSQYFK 310 AQTEARKQMS320 KEEKLKIKEE330 NEKLLKEYGF340 CIMDNHKERI350 ANFKIEPPGL 360 FRGRGNHPKM370 GMLKRRIMPE380 DIIINCSKDA390 KVPSPPPGHK400 WKEVRHDNKV 410 TWLVSWTENI420 QGSIKYIMLN430 PSSRIKGEKD440 WQKYETARRL450 KKCVDKIRNQ 460 YREDWKSKEM470 KVRQRAVALY480 FIDKLALRAG490 NEKEEGETAD500 TVGCCSLRVE 510 HINLHPELDG520 QEYVVEFDFL530 GKDSIRYYNK540 VPVEKRVFKN550 LQLFMENKQP 560 EDDLFDRLNT570 GILNKHLQDL580 MEGLTAKVFR590 TYNASITLQQ600 QLKELTAPDE 610 NIPAKILSYN620 RANRAVAILC630 NHQRAPPKTF640 EKSMMNLQTK650 IDAKKEQLAD 660 ARRDLKSAKA670 DAKVMKDAKT680 KKVVESKKKA690 VQRLEEQLMK700 LEVQATDREE 710 NKQIALGTSK720 LSLDPRITVA731 WCKKWGVPIE741 KIYNKTQREK751 FAWAIDMADE 761 DYEF
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| PDB ID: 1RR8 Structural Mechanisms of Camptothecin Resistance by Mutations in Human Topoisomerase I | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
AAWKWWEEER
210 YPEGIKWKFL220 EHKGPVFAPP230 YEPLPENVKF240 YYDGKVMKLS250 PKAEEVATFF 260 AKMLDHEYTT270 KEIFRKNFFK280 DWRKEMTNEE290 KNIITNLSKC300 DFTQMSQYFK 310 AQTEARKQMS320 KEEKLKIKEE330 NEKLLKEYGF340 CIMDNHKERI350 ANFKIEPPGL 360 SRGRGNHPKM370 GMLKRRIMPE380 DIIINCSKDA390 KVPSPPPGHK400 WKEVRHDNKV 410 TWLVSWTENI420 QGSIKYIMLN430 PSSRIKGEKD440 WQKYETARRL450 KKCVDKIRNQ 460 YREDWKSKEM470 KVRQRAVALY480 FIDKLALRAG490 NEKEEGETAD500 TVGCCSLRVE 510 HINLHPELDG520 QEYVVEFDFL530 GKDSIRYYNK540 VPVEKRVFKN550 LQLFMENKQP 560 EDDLFDRLNT570 GILNKHLQDL580 MEGLTAKVFR590 TYNASITLQQ600 QLKELTAPDE 610 NIPAKILSYN620 RANRAVAILC630 NHQQAPREEN711 KQIALGTSKL721 NLDPRITVAW 732 CKKWGVPIEK742 IYNKTQREKF752 AWAIDMADED762 YEF
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The mechanism of topoisomerase I poisoning by a camptothecin analog. Proc Natl Acad Sci U S A. 2002 Nov 26;99(24):15387-92. | ||||
| REF 2 | Mechanisms of camptothecin resistance by human topoisomerase I mutations. J Mol Biol. 2004 Jun 11;339(4):773-84. | ||||
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