MolNFT v1 · #142906 · protein
Crystal structure of mycolic acid transporter MMPL3 from mycobacterium smegmatis complexed with SQ109
6AJG · Drug exporters of the rnd superfamily-like protein…: “Crystal structure of mycolic acid transporter MMPL3 from mycobacterium smegmatis complexed with SQ109”. X-ray diffraction, 2 ligands (MHA, 3RX), 9 pockets (best druggability…
- PDB
- 6AJG
- Type
- protein
- Length
- 900 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Drug exporters of the rnd superfamily-like protein, endolysin
- EC
- 3.2.1.17
- UniProt
- I7G2R2, D9IEF7
- Ligands
- MHA, 3RX
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 63% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Drug exporters of the rnd superfamily-like protein, endolysin (EC 3.2.1.17) | protein | 900 | 63% helix, 7% strand | I7G2R2, D9IEF7 |
Ligands and binding sites
- MHA · (carbamoylmethyl-carboxymethyl-amino)-acetic acid · ligand · 2 copies · chains A
- 3RX · N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R, 7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine · ligand · chains A
- LMT · Dodecyl-beta-D-maltoside · additive · 9 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1058 | 0.81 | 0.82 | 78 | LMT |
| 2 | 896 | 0.77 | 0.80 | 84 | 3RX, LMT |
| 3 | 240 | 0.57 | 0.78 | 25 | empty |
| 4 | 151 | 0.43 | 0.74 | 33 | LMT |
| 5 | 118 | 0.41 | 0.76 | 20 | MHA |
Compared structures
- 6AJG · Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis… · 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 I7G2R2
- Every structure of UniProt D9IEF7
- Elsewhere: RCSB PDB 6AJG · PDBe 6AJG · UniProt I7G2R2 · UniProt D9IEF7
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