MolNFT v1 · #165667 · protein + DNA
Structure of human DNA polymerase beta misinserting dampnpp opposite the 5'G of the cisplatin pt-gg intrastrand crosslink
6U2O: “Structure of human DNA polymerase beta misinserting dampnpp opposite the 5'G of the cisplatin pt-gg…”. X-ray diffraction, 4 ligands (DZ4, CPT, NA), 4 pockets (best druggability 0.72). MolNFT v1 #165667 on GenesisL1: 3D structure…
- PDB
- 6U2O
- Type
- protein + DNA
- Length
- 357 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase beta; DNA (5'-D(*CP*CP*CP*AP*CP*GP*GP*CP*CP*CP*AP*TP*CP*AP*CP*C)- 3'); DNA…
- EC
- 2.7.7.7, 4.2.99.-
- UniProt
- P06746
- Ligands
- DZ4, CPT, NA, MG
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase beta (EC 2.7.7.7, 4.2.99.-) | protein | 326 | 52% helix, 13% strand | P06746 |
| T | DNA (5'-D(*CP*CP*CP*AP*CP*GP*GP*CP*CP*CP*AP*TP*CP*AP*CP*C)- 3') | dna | 16 | — | — |
| P | DNA (5'-D(*GP*GP*TP*GP*AP*TP*GP*GP*GP*C)-3') | dna | 10 | — | — |
| D | DNA (5'-D(P*GP*TP*GP*GP*G)-3') | dna | 5 | — | — |
Ligands and binding sites
- DZ4 · 2'-deoxy-5'-O-[(R)-hydroxy{[(r)-hydroxy(phosphonooxy) phosphoryl]amino}phosphoryl]adenosine · ligand · chains A, T, P
- CPT · Cisplatin · ligand · chains T
- NA · Sodium ion · metal · 2 copies · chains A, P, D
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 861 | 0.72 | 0.77 | 60 | MG, DZ4, CPT |
| 2 | 234 | 0.60 | 0.81 | 26 | empty |
| 3 | 213 | 0.50 | 0.76 | 19 | empty |
| 4 | 58 | 0.40 | 0.81 | 14 | empty |
Interfaces
5 interfaces between chains.
- A–T · 546 Ų buried · 9 hydrogen bonds · protein-nucleic
- T–P · 451 Ų buried · 45 hydrogen bonds · nucleic-nucleic
- A–D · 384 Ų buried · 8 hydrogen bonds · protein-nucleic
- A–P · 331 Ų buried · 10 hydrogen bonds · protein-nucleic
- T–D · 233 Ų buried · 24 hydrogen bonds · nucleic-nucleic
Compared structures
- 6U2O · Structure of human DNA polymerase beta misinserting dAMPNPP opposite the 5'G of the… · the same entry in another collection · chain A against A, TM-score 1.00
- P06746 · AlphaFold monomer V2.0 prediction for DNA polymerase beta (P06746) · a predicted model of the same protein · chain A against A, TM-score 0.95
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P06746
- Elsewhere: RCSB PDB 6U2O · PDBe 6U2O · UniProt P06746
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