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'-Deoxy-5'-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonooxy)phosphoryl]amino}phosphoryl]adenosine | Ligand Info | |||
| Canonical SMILES | C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O | ||||
| InChI | 1S/C10H17N6O11P3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(26-7)2-25-28(18,19)15-29(20,21)27-30(22,23)24/h3-7,17H,1-2H2,(H2,11,12,13)(H2,22,23,24)(H3,15,18,19,20,21)/t5-,6+,7+/m0/s1 | ||||
| InChIKey | WKIPJDSLGCBQCU-RRKCRQDMSA-N | ||||
| PubChem Compound ID | 465707 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6CUB Structure of human DNA polymerase beta complexed with 8-ClG in the template base paired with incoming non-hydrolyzable ATP and MANGANESE | ||||||
| Method | X-ray diffraction | Resolution | 2.05 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: 6U2O Structure of human DNA polymerase beta misinserting dAMPNPP opposite the 5'G of the cisplatin Pt-GG intrastrand crosslink | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
QETLNGGITD
17 MLTELANFEK27 NVSQAIHKYN37 AYRKAASVIA47 KYPHKIKSGA57 EAKKLPGVGT 67 KIAEKIDEFL77 ATGKLRKLEK87 IRQDDTSSSI97 NFLTRVSGIG107 PSAARKFVDE 117 GIKTLEDLRK127 NEDKLNHHQR137 IGLKYFGDFE147 KRIPREEMLQ157 MQDIVLNEVK 167 KVDSEYIATV177 CGSFRRGAES187 SGDMDVLLTH197 PSFTSESQPK209 LLHQVVEQLQ 219 KVHFITDTLS229 KGETKFMGVC239 QLPSKNDEKE249 YPHRRIDIRL259 IPKDQYYCGV 269 LYFTGSDIFN279 KNMRAHALEK289 GFTINEYTIR299 PLGVTGVAGE309 PLPVDSEKDI 319 FDYIQWKYRE329 PKDRSE
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| PDB ID: 6E3X Structure of human DNA polymerase beta complexed with 8OA in the template base paired with incoming non-hydrolyzable ATP | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [3] |
| 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: 6U6B Structure of human DNA polymerase beta misinserting dAMPNPP opposite the 5'G of the cisplatin Pt-GG intrastrand crosslink with Manganese in the active site | ||||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [4] |
| 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 QLPSKNEKEY250 PHRRIDIRLI260 PKDQYYCGVL 270 YFTGSDIFNK280 NMRAHALEKG290 FTINEYTIRP300 LGVTGVAGEP310 LPVDSEKDIF 320 DYIQWKYREP330 KDRSE
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of human DNA polymerase beta complexed with 8-ClG in the template base paired with incoming non-hydrolyzable ATP and MANGANESE | ||||
| REF 2 | Structures of the Mutagenic Bypass of the Major Cisplatin-DNA Lesion by Human DNA Polymerase Beta Reveal Insights into Cisplatin-Induced Mutagenesis | ||||
| REF 3 | Structure of human DNA polymerase beta complexed with 8OA in the template base paired with incoming non-hydrolyzable ATP | ||||
| REF 4 | Structural insights into the promutagenic bypass of the major cisplatin-induced DNA lesion. Biochem J. 2020 Mar 13;477(5):937-951. | ||||
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