MolNFT v1 · #109420 · protein
Crystal structure of the CHSE4-CHSE5 complex from mycobacterium tuberculosis
4X28 · Acyl-CoA dehydrogenase: “Crystal structure of the CHSE4-CHSE5 complex from mycobacterium tuberculosis”. X-ray diffraction, 1 ligand (FDA), 15 pockets (best druggability 0.84). MolNFT v1 #109420 on GenesisL1: 3D structure, binding…
- PDB
- 4X28
- Type
- protein
- Length
- 1,495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-CoA dehydrogenase
- UniProt
- I6YCA3, I6Y3Q0
- Ligands
- FDA
- Pockets
- 15 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 55% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acyl-CoA dehydrogenase | protein | 386 | 52% helix, 16% strand | I6YCA3 |
| B | Acyl-CoA dehydrogenase | protein | 381 | 53% helix, 16% strand | I6YCA3 |
| D, C | Acyl-CoA dehydrogenase | protein | 364 | 59% helix, 17% strand | I6Y3Q0 |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 2 copies · chains A, D, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1179 | 0.84 | 0.85 | 78 | empty |
| 2 | 950 | 0.83 | 0.84 | 113 | FDA |
| 3 | 559 | 0.82 | 0.88 | 76 | empty |
| 4 | 794 | 0.81 | 0.84 | 99 | FDA |
| 5 | 694 | 0.80 | 0.84 | 86 | empty |
Interfaces
6 interfaces between chains.
- A–C · 2212 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 2211 Ų buried · 28 hydrogen bonds · protein-protein
- A–D · 1951 Ų buried · 36 hydrogen bonds · protein-protein
- B–C · 1889 Ų buried · 32 hydrogen bonds · protein-protein
- D–C · 178 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 26 modified (engineered).
Compared structures
- 4X28 · Crystal structure of the ChsE4-ChsE5 complex from Mycobacterium tuberculosis · the same entry in another collection · chain C against C, TM-score 1.00
- I6Y3Q0 · AlphaFold monomer V2.0 prediction for acyl-CoA dehydrogenase FADE27 (I6Y3Q0) · a predicted model of the same protein · chain D against A, TM-score 0.99
- I6YCA3 · AlphaFold monomer V2.0 prediction for acyl-CoA dehydrogenase FADE26 (I6YCA3) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 I6YCA3
- Every structure of UniProt I6Y3Q0
- Elsewhere: RCSB PDB 4X28 · PDBe 4X28 · UniProt I6YCA3 · UniProt I6Y3Q0
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