MolNFT v1 · #52647 · protein
Crystal structure of biotin carboxylase from E. COLI in complex with the imidazole-pyrimidine inhibitor
2W71: “Crystal structure of biotin carboxylase from E. COLI in complex with the imidazole-pyrimidine inhibitor”. X-ray diffraction, 2 ligands (L23, CL), 6 pockets (best druggability 0.76). MolNFT v1 #52647 on GenesisL1: 3D structure…
- PDB
- 2W71
- Type
- protein
- Length
- 892 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Biotin carboxylase
- EC
- 6.3.4.14, 6.4.1.2
- UniProt
- P24182
- Ligands
- L23, CL
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 446 | 37% helix, 27% strand | P24182 |
Ligands and binding sites
- L23 · 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine · ligand · 2 copies · chains A, C
- CL · Chloride ion · ion · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 787 | 0.76 | 0.80 | 78 | CL, L23 |
| 2 | 338 | 0.75 | 0.87 | 52 | empty |
| 3 | 807 | 0.75 | 0.79 | 71 | CL, L23 |
| 4 | 67 | 0.38 | 0.78 | 11 | empty |
| 5 | 63 | 0.34 | 0.76 | 11 | empty |
Interfaces
1 interface between chains.
- A–C · 1432 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 2W71 · Crystal structure of Biotin carboxylase from E. coli in complex with the… · the same entry in another collection · chain A against A, TM-score 1.00
- P24182 · AlphaFold monomer V2.0 prediction for biotin carboxylase (P24182) · a predicted model of the same protein · chain C against A, TM-score 0.99
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 P24182
- Elsewhere: RCSB PDB 2W71 · PDBe 2W71 · UniProt P24182
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