MolNFT v1 · #156593 · protein
ATP-bound conformation of the wzmwzt O antigen ABC transporter
6M96: “ATP-bound conformation of the wzmwzt O antigen ABC transporter”. X-ray diffraction, 4 ligands (ATP, PEE, P4G), 7 pockets (best druggability 0.66). MolNFT v1 #156593 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6M96
- Type
- protein
- Length
- 494 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABC transporter; Transport permease protein
- UniProt
- O67181, O67182
- Ligands
- ATP, PEE, P4G, SO4
- Pockets
- 7 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ABC transporter | protein | 238 | 46% helix, 26% strand | O67181 |
| B | Transport permease protein | protein | 256 | 81% helix, 0% strand | O67182 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · chains A, B
- PEE · 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine · ligand · chains A, B
- P4G · 1-ethoxy-2-(2-ethoxyethoxy)ethane · ligand · chains B
- SO4 · Sulfate ion · ion · chains B
- LDA · Lauryl dimethylamine-N-oxide · additive · 32 copies · chains A, B
- GOL · Glycerol · additive · 8 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 393 | 0.66 | 0.79 | 52 | GOL |
| 2 | 151 | 0.55 | 0.80 | 21 | GOL, PG4 |
| 3 | 123 | 0.54 | 0.82 | 24 | empty |
| 4 | 176 | 0.44 | 0.75 | 27 | empty |
| 5 | 79 | 0.38 | 0.77 | 14 | LDA |
Interfaces
1 interface between chains.
- A–B · 1207 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6M96 · ATP-bound conformation of the WzmWzt O antigen ABC transporter · 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 O67181
- Every structure of UniProt O67182
- Elsewhere: RCSB PDB 6M96 · PDBe 6M96 · UniProt O67181 · UniProt O67182
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