MolNFT v1 · #131329 · protein
Pandda analysis group deposition -- crystal structure of DCLRE1A in complex with FMOPL000546A
5Q1W · DNA cross-link repair 1A protein: “Pandda analysis group deposition -- crystal structure of DCLRE1A in complex with FMOPL000546A”. X-ray diffraction, 2 ligands (AXV, NI), 4 pockets (best druggability 0.57). MolNFT v1 #131329 on…
- PDB
- 5Q1W
- Type
- protein
- Length
- 341 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA cross-link repair 1A protein
- UniProt
- Q6PJP8
- Ligands
- AXV, NI
- Pockets
- 4 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA cross-link repair 1A protein | protein | 341 | 33% helix, 22% strand | Q6PJP8 |
Ligands and binding sites
- AXV · 1~{H}-benzimidazol-2-ylcyanamide · ligand · 3 copies · chains A
- NI · Nickel (II) ion · metal · chains A
- MLI · Malonate ion · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 219 | 0.57 | 0.80 | 38 | MLI |
| 2 | 108 | 0.35 | 0.73 | 19 | AXV |
| 3 | 70 | 0.34 | 0.76 | 19 | empty |
| 4 | 72 | 0.32 | 0.74 | 18 | empty |
Compared structures
- 5Q1W · PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q6PJP8 · AlphaFold monomer V2.0 prediction for DNA cross-link repair 1A protein (Q6PJP8) · a predicted model of the same protein · 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 Q6PJP8
- Elsewhere: RCSB PDB 5Q1W · PDBe 5Q1W · UniProt Q6PJP8
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