MolNFT v1 · #86333 · protein
Crystal structure of mycobacterium tuberculosis fatty acid beta-oxidation complex
4B3H · Fatty acid beta-oxidation complex alpha-chain fadb: “Crystal structure of mycobacterium tuberculosis fatty acid beta-oxidation complex”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.77). MolNFT v1 #86333 on…
- PDB
- 4B3H
- Type
- protein
- Length
- 2,256 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty acid beta-oxidation complex alpha-chain fadb; Fatty acid beta-oxidation complex…
- EC
- 4.2.1.17, 1.1.1.35, 2.3.1.9
- UniProt
- O53872, O53871
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty acid beta-oxidation complex alpha-chain fadb (EC 4.2.1.17, 1.1.1.35) | protein | 729 | 51% helix, 13% strand | O53872 |
| B | Fatty acid beta-oxidation complex alpha-chain fadb (EC 4.2.1.17, 1.1.1.35) | protein | 728 | 51% helix, 13% strand | O53872 |
| C | Fatty acid beta-oxidation complex beta-chain fada (EC 2.3.1.9) | protein | 398 | 40% helix, 20% strand | O53871 |
| D | Fatty acid beta-oxidation complex beta-chain fada (EC 2.3.1.9) | protein | 401 | 39% helix, 21% strand | O53871 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 30 copies · chains A, C, D, B
- GOL · Glycerol · additive · 9 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1167 | 0.77 | 0.79 | 119 | GOL |
| 2 | 733 | 0.77 | 0.81 | 69 | GOL |
| 3 | 514 | 0.76 | 0.84 | 54 | empty |
| 4 | 498 | 0.76 | 0.84 | 61 | empty |
| 5 | 251 | 0.69 | 0.84 | 40 | GOL |
Interfaces
5 interfaces between chains.
- C–D · 2510 Ų buried · 48 hydrogen bonds · protein-protein
- A–D · 1193 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 1127 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 582 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 552 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4B3H · Crystal structure of Mycobacterium tuberculosis fatty acid beta- oxidation complex · the same entry in another collection · chain A against A, TM-score 1.00
- O53871 · AlphaFold monomer V2.0 prediction for putative acyltransferase RV0859 (O53871) · 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 O53872
- Every structure of UniProt O53871
- Elsewhere: RCSB PDB 4B3H · PDBe 4B3H · UniProt O53872 · UniProt O53871
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