MolNFT v1 · #142908 · protein
Crystal structure of mycolic acid transporter MMPL3 from mycobacterium smegmatis complexed with rimonabant
6AJI · Drug exporters of the rnd superfamily-like protein…: “Crystal structure of mycolic acid transporter MMPL3 from mycobacterium smegmatis complexed with rimonabant”. X-ray diffraction, 3 ligands (L6T, MHA, AY6), 9 pockets (best…
- PDB
- 6AJI
- Type
- protein
- Length
- 873 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
- L6T, MHA, AY6
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 64% 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 | 873 | 64% helix, 7% strand | I7G2R2, D9IEF7 |
Ligands and binding sites
- L6T · alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside · ligand · 3 copies · chains A
- MHA · (carbamoylmethyl-carboxymethyl-amino)-acetic acid · ligand · 2 copies · chains A
- AY6 · 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide · ligand · 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 | 248 | 0.85 | 0.96 | 33 | AY6 |
| 2 | 940 | 0.82 | 0.83 | 81 | L6T |
| 3 | 326 | 0.59 | 0.77 | 35 | empty |
| 4 | 117 | 0.48 | 0.79 | 18 | empty |
| 5 | 125 | 0.42 | 0.76 | 20 | MHA |
Compared structures
- 6AJI · 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 6AJI · PDBe 6AJI · UniProt I7G2R2 · UniProt D9IEF7
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