MolNFT v1 · #186820 · protein

Multidrug efflux pump subunit acrb

7RR7: “Multidrug efflux pump subunit acrb”. Electron microscopy, 2 ligands (PTY, D12), 20 pockets (best druggability 0.87). MolNFT v1 #186820 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7RR7
Type: protein
Length: 3,061 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 0.87

Structure

electron microscopy · 3 distinct chains · 52% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Multidrug efflux pump subunit acrb	protein	1018	52% helix, 18% strand	P31224
C	Multidrug efflux pump subunit acrb	protein	1025	52% helix, 18% strand	P31224
A	Multidrug efflux pump subunit acrb	protein	1018	51% helix, 18% strand	P31224

Ligands and binding sites

PTY · Phosphatidylethanolamine · ligand · 15 copies · chains B, A, C
D12 · Dodecane · ligand · 12 copies · chains B, C, A

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	1007	0.87	0.88	132	empty
2	767	0.87	0.90	104	empty
3	889	0.87	0.89	104	empty
4	370	0.76	0.87	48	empty
5	454	0.76	0.85	53	empty

Interfaces

3 interfaces between chains.

B–A · 3461 Å² buried · 30 hydrogen bonds · protein-protein
C–A · 3243 Å² buried · 28 hydrogen bonds · protein-protein
B–C · 2988 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

7RR7 · Multidrug efflux pump subunit AcrB · the same entry in another collection · chain B against B, 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 7RR7 · PDBe 7RR7 · UniProt P31224

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