MolNFT v1 · #182036 · protein
A. baumannii msba in complex with TBT1 decoupler
7MET · ATP-dependent lipid a-core flippase: “A. baumannii msba in complex with TBT1 decoupler”. Electron microscopy, 1 ligand (Z5G), 13 pockets (best druggability 0.86). MolNFT v1 #182036 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7MET
- Type
- protein
- Length
- 1,019 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATP-dependent lipid a-core flippase
- EC
- 7.5.2.6
- UniProt
- A0A0B9X4I2
- Ligands
- Z5G
- Pockets
- 13 · best druggability 0.86
Structure
electron microscopy · 2 distinct chains · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ATP-dependent lipid a-core flippase (EC 7.5.2.6) | protein | 564 | 63% helix, 6% strand | A0A0B9X4I2 |
| B | ATP-dependent lipid a-core flippase (EC 7.5.2.6) | protein | 455 | 58% helix, 9% strand | A0A0B9X4I2 |
Ligands and binding sites
- Z5G · 2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1175 | 0.86 | 0.87 | 125 | empty |
| 2 | 541 | 0.84 | 0.90 | 54 | Z5G |
| 3 | 426 | 0.79 | 0.87 | 80 | empty |
| 4 | 791 | 0.78 | 0.82 | 90 | empty |
| 5 | 374 | 0.75 | 0.86 | 69 | empty |
Interfaces
1 interface between chains.
- A–B · 3272 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7MET · A. baumannii MsbA in complex with TBT1 decoupler · 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 A0A0B9X4I2
- Elsewhere: RCSB PDB 7MET · PDBe 7MET · UniProt A0A0B9X4I2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.