MolNFT v1 · #188718 · protein + DNA
Human DNA polymerase eta-DNA-dgmpnpp ternary mismatch COMPLEX:NO ME2+ soaking
7U7R: “Human DNA polymerase eta-DNA-dgmpnpp ternary mismatch COMPLEX:NO ME2+ soaking”. X-ray diffraction, 3 ligands (XG4, CA, K), 5 pockets (best druggability 0.80). MolNFT v1 #188718 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7U7R
- Type
- protein + DNA
- Length
- 449 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase eta; DNA (5'-D(*CP*AP*TP*TP*AP*TP*GP*AP*CP*GP*CP*T)-3'); DNA…
- EC
- 2.7.7.7
- UniProt
- Q9Y253
- Ligands
- XG4, CA, K
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase eta (EC 2.7.7.7) | protein | 430 | 43% helix, 22% strand | Q9Y253 |
| T | DNA (5'-D(*CP*AP*TP*TP*AP*TP*GP*AP*CP*GP*CP*T)-3') | dna | 11 | — | — |
| P | DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3') | dna | 8 | — | — |
Ligands and binding sites
- XG4 · 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine · ligand · chains A, T, P
- CA · Calcium ion · metal · chains A
- K · Potassium ion · metal · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1093 | 0.80 | 0.82 | 60 | XG4, CA, K |
| 2 | 586 | 0.72 | 0.80 | 53 | empty |
| 3 | 187 | 0.65 | 0.85 | 21 | empty |
| 4 | 122 | 0.51 | 0.81 | 25 | empty |
| 5 | 108 | 0.39 | 0.75 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–T · 1097 Ų buried · 19 hydrogen bonds · protein-nucleic
- A–P · 609 Ų buried · 16 hydrogen bonds · protein-nucleic
- T–P · 385 Ų buried · 30 hydrogen bonds · nucleic-nucleic
Compared structures
- 7U7R · Human DNA polymerase eta-DNA-dGMPNPP ternary mismatch complex:no Me2+ soaking · the same entry in another collection · chain A against A, TM-score 1.00
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 Q9Y253
- Elsewhere: RCSB PDB 7U7R · PDBe 7U7R · UniProt Q9Y253
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