MolNFT v1 · #52634 · protein
Crystal structure of biotin carboxylase from E. COLI in complex with amino-oxazole fragment series
2W6N: “Crystal structure of biotin carboxylase from E. COLI in complex with amino-oxazole fragment series”. X-ray diffraction, 2 ligands (OA2, CL), 5 pockets (best druggability 0.76). MolNFT v1 #52634 on GenesisL1: 3D structure, binding…
- PDB
- 2W6N
- Type
- protein
- Length
- 890 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
- OA2, CL
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 445 | 37% helix, 28% strand | P24182 |
Ligands and binding sites
- OA2 · 2-amino-N,N-bis(phenylmethyl)-1,3-oxazole-5-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 842 | 0.76 | 0.80 | 76 | OA2, CL |
| 2 | 367 | 0.75 | 0.86 | 49 | empty |
| 3 | 720 | 0.72 | 0.79 | 64 | OA2, CL |
| 4 | 68 | 0.39 | 0.79 | 14 | empty |
| 5 | 66 | 0.37 | 0.78 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 1408 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 2W6N · Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole… · 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 B 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 P24182
- Elsewhere: RCSB PDB 2W6N · PDBe 2W6N · UniProt P24182
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