MolNFT v1 · #152459 · protein
Mexb in complex with lmng
6IIA · Multidrug resistance protein mexb: “Mexb in complex with lmng”. X-ray diffraction, 1 ligand (AV0), 20 pockets (best druggability 0.90). MolNFT v1 #152459 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6IIA
- Type
- protein
- Length
- 6,160 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein mexb
- UniProt
- P52002
- Ligands
- AV0
- Pockets
- 20 · best druggability 0.90
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multidrug resistance protein mexb | protein | 1017 | 53% helix, 18% strand | P52002 |
| B, C, E | Multidrug resistance protein mexb | protein | 1030 | 53% helix, 18% strand | P52002 |
| D | Multidrug resistance protein mexb | protein | 1020 | 52% helix, 18% strand | P52002 |
| F | Multidrug resistance protein mexb | protein | 1033 | 51% helix, 15% strand | P52002 |
Ligands and binding sites
- AV0 · 2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside · ligand · 2 copies · chains B, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1196 | 0.90 | 0.92 | 138 | empty |
| 2 | 977 | 0.89 | 0.91 | 137 | AV0 |
| 3 | 696 | 0.88 | 0.93 | 86 | empty |
| 4 | 935 | 0.88 | 0.89 | 106 | empty |
| 5 | 770 | 0.87 | 0.90 | 106 | AV0 |
Interfaces
8 interfaces between chains.
- A–B · 3557 Ų buried · 45 hydrogen bonds · protein-protein
- D–E · 3531 Ų buried · 37 hydrogen bonds · protein-protein
- A–C · 3469 Ų buried · 40 hydrogen bonds · protein-protein
- D–F · 3338 Ų buried · 36 hydrogen bonds · protein-protein
- E–F · 3214 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
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 P52002
- Elsewhere: RCSB PDB 6IIA · PDBe 6IIA · UniProt P52002
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