Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T06958 | Target Info | |||
| Target Name | DNA polymerase beta (POLB) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | POLB | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 8-Bromo-2'-deoxyguanosine-5'-monophosphate | Ligand Info | |||
| Canonical SMILES | C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)N=C2Br)COP(=O)(O)O)O | ||||
| InChI | 1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1 | ||||
| InChIKey | KUFMHNJQBUZBPA-VPENINKCSA-N | ||||
| PubChem Compound ID | 136265948 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4NLK Structure of human DNA polymerase beta complexed with 8BrG in the template base-paired with incoming non-hydrolyzable CTP | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [1] |
| PDB Sequence |
TLNGGITDML
19 TELANFEKNV29 SQAIHKYNAY39 RKAASVIAKY49 PHKIKSGAEA59 KKLPGVGTKI 69 AEKIDEFLAT79 GKLRKLEKIR89 QDDTSSSINF99 LTRVSGIGPS109 AARKFVDEGI 119 KTLEDLRKNE129 DKLNHHQRIG139 LKYFGDFEKR149 IPREEMLQMQ159 DIVLNEVKKV 169 DSEYIATVCG179 SFRRGAESSG189 DMDVLLTHPS199 FTSESTKQPK209 LLHQVVEQLQ 219 KVHFITDTLS229 KGETKFMGVC239 QLPSKNDEKE249 YPHRRIDIRL259 IPKDQYYCGV 269 LYFTGSDIFN279 KNMRAHALEK289 GFTINEYTIR299 PLGVTGVAGE309 PLPVDSEKDI 319 FDYIQWKYRE329 PKDRSE
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| PDB ID: 4M47 structure of human DNA polymerase complexed with 8-BrG in the template base paired with incoming non-hydrolyzable GTP | ||||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [1] |
| PDB Sequence |
NGGITDMLTE
21 LANFEKNVSQ31 AIHKYNAYRK41 AASVIAKYPH51 KIKSGAEAKK61 LPGVGTKIAE 71 KIDEFLATGK81 LRKLEKIRQD91 DTSSSINFLT101 RVSGIGPSAA111 RKFVDEGIKT 121 LEDLRKNEDK131 LNHHQRIGLK141 YFGDFEKRIP151 REEMLQMQDI161 VLNEVKKVDS 171 EYIATVCGSF181 RRGAESSGDM191 DVLLTHPSFT201 SESKLLHQVV215 EQLQKVHFIT 225 DTLSKGETKF235 MGVCQLPSKE249 YPHRRIDIRL259 IPKDQYYCGV269 LYFTGSDIFN 279 KNMRAHALEK289 GFTINEYTIR299 PLTGVAGEPL311 PVDSEKDIFD321 YIQWKYREPK 331 DRSE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for promutagenicity of 8-halogenated guanine. J Biol Chem. 2014 Feb 28;289(9):6289-98. | ||||
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