MolNFT v1 · #145455 · protein
Crystal structure of mycobacterium tuberculosis ipdab
6CON · CoA-transferase subunit alpha: “Crystal structure of mycobacterium tuberculosis ipdab”. X-ray diffraction, 12 pockets (best druggability 0.88). MolNFT v1 #145455 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6CON
- Type
- protein
- Length
- 2,164 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CoA-transferase subunit alpha; CoA-transferase subunit beta
- EC
- 2.8.3.-, 2.8.3.12, 2.8.3.6
- UniProt
- A0A045J8X5, A0A045H5Z8
- Pockets
- 12 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G | CoA-transferase subunit alpha (EC 2.8.3.-, 2.8.3.12) | protein | 292 | 35% helix, 26% strand | A0A045J8X5 |
| B, D, F, H | CoA-transferase subunit beta (EC 2.8.3.-, 2.8.3.6) | protein | 249 | 29% helix, 22% strand | A0A045H5Z8 |
Pockets
12 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1185 | 0.88 | 0.89 | 132 | empty |
| 2 | 1163 | 0.88 | 0.89 | 118 | empty |
| 3 | 909 | 0.74 | 0.78 | 92 | empty |
| 4 | 718 | 0.73 | 0.79 | 53 | empty |
| 5 | 631 | 0.73 | 0.80 | 51 | empty |
Interfaces
15 interfaces between chains.
- A–B · 1887 Ų buried · 31 hydrogen bonds · protein-protein
- E–F · 1885 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 1877 Ų buried · 28 hydrogen bonds · protein-protein
- G–H · 1873 Ų buried · 29 hydrogen bonds · protein-protein
- E–G · 1242 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6CON · Crystal structure of Mycobacterium tuberculosis IpdAB · the same entry in another collection · chain A 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 A0A045J8X5
- Every structure of UniProt A0A045H5Z8
- Elsewhere: RCSB PDB 6CON · PDBe 6CON · UniProt A0A045J8X5 · UniProt A0A045H5Z8
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