MolNFT v1 · #172909 · protein
Crystal structure of se-met labelled mce domain of MCE4A from mycobacterium tuberculosis H37RV
7AI2 · Mce-family protein MCE4A: “Crystal structure of se-met labelled mce domain of MCE4A from mycobacterium tuberculosis H37RV”. X-ray diffraction, 4 pockets (best druggability 0.67). MolNFT v1 #172909 on GenesisL1: 3D structure, binding…
- PDB
- 7AI2
- Type
- protein
- Length
- 440 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mce-family protein MCE4A
- UniProt
- I6YC99
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 3 distinct chains · 5% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mce-family protein MCE4A | protein | 107 | 7% helix, 55% strand | I6YC99 |
| B, C | Mce-family protein MCE4A | protein | 113 | 4% helix, 49% strand | I6YC99 |
| D | Mce-family protein MCE4A | protein | 107 | 3% helix, 56% strand | I6YC99 |
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 625 | 0.67 | 0.77 | 84 | empty |
| 2 | 87 | 0.31 | 0.73 | 18 | empty |
| 3 | 90 | 0.30 | 0.72 | 16 | empty |
| 4 | 63 | 0.28 | 0.73 | 15 | empty |
Interfaces
6 interfaces between chains.
- A–B · 4015 Ų buried · 81 hydrogen bonds · protein-protein
- C–D · 3998 Ų buried · 80 hydrogen bonds · protein-protein
- B–C · 531 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 506 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 388 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (engineered).
Compared structures
- 7AI2 · Crystal structure of Se-Met labelled MCE domain of Mce4A from Mycobacterium tuberculosis… · 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 I6YC99
- Elsewhere: RCSB PDB 7AI2 · PDBe 7AI2 · UniProt I6YC99
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