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 | 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium | Ligand Info | |||
| Canonical SMILES | CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)O)O)F | ||||
| InChI | 1S/C11H15FN5O7P/c1-16-3-17(8-6(16)9(19)15-11(13)14-8)10-5(12)7(18)4(24-10)2-23-25(20,21)22/h3-5,7,10,18H,2H2,1H3,(H4-,13,14,15,19,20,21,22)/p+1/t4-,5+,7-,10-/m1/s1 | ||||
| InChIKey | JUZJEHBSRYAJTC-GQTRHBFLSA-O | ||||
| PubChem Compound ID | 137349355 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4O5E Structure of human DNA polymerase complexed with N7MG in the template base paired with incoming non-hydrolyzable TTP | ||||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [1] |
| PDB Sequence |
PQETLNGGIT
16 DMLTELANFE26 KNVSQAIHKY36 NAYRKAASVI46 AKYPHKIKSG56 AEAKKLPGVG 66 TKIAEKIDEF76 LATGKLRKLE86 KIRQDDTSSS96 INFLTRVSGI106 GPSAARKFVD 116 EGIKTLEDLR126 KNEDKLNHHQ136 RIGLKYFGDF146 EKRIPREEML156 QMQDIVLNEV 166 KKVDSEYIAT176 VCGSFRRGAE186 SSGDMDVLLT196 HPSFTSESQP208 KLLHQVVEQL 218 QKVHFITDTL228 SKGETKFMGV238 CQLPSKNDEK248 EYPHRRIDIR258 LIPKDQYYCG 268 VLYFTGSDIF278 NKNMRAHALE288 KGFTINEYTI298 RPLGVTGVAG308 EPLPVDSEKD 318 IFDYIQWKYR328 EPKDRSE
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| PDB ID: 4P2H Structure of human DNA polymerase complexed with N7MG in the template opposite to incoming non-hydrolyzable TTP with manganese in the active site | ||||||
| Method | X-ray diffraction | Resolution | 1.99 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 FTSESQPKLL211 HQVVEQLQKV 221 HFITDTLSKG231 ETKFMGVCQL241 PSKNDEKEYP251 HRRIDIRLIP261 KDQYYCGVLY 271 FTGSDIFNKN281 MRAHALEKGF291 TINEYTIRPL301 GVTGVAGEPL311 PVDSEKDIFD 321 YIQWKYREPK331 DRSE
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| PDB ID: 4O5K Structure of human DNA polymerase complexed with N7MG in the template base paired with incoming non-hydrolyzable CTP | ||||||
| Method | X-ray diffraction | Resolution | 2.06 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Transition-state destabilization reveals how human DNA polymerase beta proceeds across the chemically unstable lesion N7-methylguanine. Nucleic Acids Res. 2014 Jul;42(13):8755-66. | ||||
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