MolNFT v1 · #174664 · protein
Crystal structure of mycolic acid transporter MMPL3 from mycobacterium smegmatis complexed with nitd-349
7C2M · Chimera of drug exporters of the rnd superfamily-like…: “Crystal structure of mycolic acid transporter MMPL3 from mycobacterium smegmatis complexed with nitd-349”. X-ray diffraction, 3 ligands (L6T, MHA, FFU), 9 pockets (best…
- PDB
- 7C2M
- Type
- protein
- Length
- 900 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chimera of drug exporters of the rnd superfamily-like protein and endolysin
- EC
- 3.2.1.17
- UniProt
- I7G2R2, A0A097J809
- Ligands
- L6T, MHA, FFU
- Pockets
- 9 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 64% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chimera of drug exporters of the rnd superfamily-like protein and endolysin (EC 3.2.1.17) | protein | 900 | 64% helix, 7% strand | I7G2R2, A0A097J809 |
Ligands and binding sites
- L6T · alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside · ligand · 5 copies · chains A
- MHA · (carbamoylmethyl-carboxymethyl-amino)-acetic acid · ligand · 2 copies · chains A
- FFU · N-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1H-indole-2-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 | 1035 | 0.82 | 0.83 | 74 | L6T |
| 2 | 758 | 0.78 | 0.82 | 61 | FFU, L6T |
| 3 | 200 | 0.55 | 0.79 | 26 | empty |
| 4 | 143 | 0.46 | 0.76 | 24 | empty |
| 5 | 130 | 0.43 | 0.76 | 20 | MHA |
Compared structures
- 7C2M · 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 A0A097J809
- Elsewhere: RCSB PDB 7C2M · PDBe 7C2M · UniProt I7G2R2 · UniProt A0A097J809
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