MolNFT v1 · #52105 · protein
Crystal structure of biotin carboxylase from E. COLI in complex with ATP analog, ADPCF2P.
2VR1: “Crystal structure of biotin carboxylase from E. COLI in complex with ATP analog, ADPCF2P.”. X-ray diffraction, 2 ligands (ATF, CL), 5 pockets (best druggability 0.76). MolNFT v1 #52105 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2VR1
- Type
- protein
- Length
- 874 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Biotin carboxylase
- EC
- 6.3.4.14
- UniProt
- P24182
- Ligands
- ATF, CL
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Biotin carboxylase (EC 6.3.4.14) | protein | 444 | 37% helix, 26% strand | P24182 |
| B | Biotin carboxylase (EC 6.3.4.14) | protein | 430 | 36% helix, 26% strand | P24182 |
Ligands and binding sites
- ATF · Phosphodifluoromethylphosphonic acid-adenylate ester · ligand · chains A
- 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 800 | 0.76 | 0.80 | 75 | CL, ATF |
| 2 | 384 | 0.73 | 0.84 | 51 | empty |
| 3 | 67 | 0.67 | 0.94 | 29 | empty |
| 4 | 403 | 0.59 | 0.76 | 56 | CL |
| 5 | 66 | 0.43 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1423 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 2VR1 · Crystal structure of Biotin carboxylase from E. coli in complex with ATP analog, ADPCF2P. · 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 A 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 2VR1 · PDBe 2VR1 · UniProt P24182
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