MolNFT v1 · #186821 · protein

Multidrug efflux pump subunit acrb

7RR8: “Multidrug efflux pump subunit acrb”. Electron microscopy, 2 ligands (PTY, D12), 20 pockets (best druggability 0.88). MolNFT v1 #186821 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7RR8
Type: protein
Length: 3,075 residues
Chains: 3
Method: electron microscopy
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Multidrug efflux pump subunit acrb
UniProt: P31224
Ligands: PTY, D12
Pockets: 20 · best druggability 0.88

Structure

electron microscopy · 3 distinct chains · 53% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Multidrug efflux pump subunit acrb	protein	1024	51% helix, 20% strand	P31224
C	Multidrug efflux pump subunit acrb	protein	1027	53% helix, 17% strand	P31224
B	Multidrug efflux pump subunit acrb	protein	1024	54% helix, 18% strand	P31224

Ligands and binding sites

PTY · Phosphatidylethanolamine · ligand · 13 copies · chains A, C, B
D12 · Dodecane · ligand · 13 copies · chains A, C, B

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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	938	0.88	0.89	128	empty
2	853	0.87	0.89	107	empty
3	566	0.82	0.88	72	empty
4	260	0.80	0.92	33	empty
5	314	0.78	0.89	62	empty

Interfaces

3 interfaces between chains.

A–B · 3547 Å² buried · 35 hydrogen bonds · protein-protein
A–C · 3249 Å² buried · 35 hydrogen bonds · protein-protein
C–B · 2930 Å² buried · 30 hydrogen bonds · protein-protein

Compared structures

7RR8 · Multidrug efflux pump subunit AcrB · the same entry in another collection · chain A against A, TM-score 1.00
P31224 · AlphaFold monomer V2.0 prediction for multidrug efflux pump subunit acrb (P31224) · a predicted model of the same protein · chain C against A, TM-score 0.99

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 P31224
Elsewhere: RCSB PDB 7RR8 · PDBe 7RR8 · UniProt P31224

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