MolNFT v1 · #186819 · protein

Multidrug efflux pump subunit acrb

7RR6: “Multidrug efflux pump subunit acrb”. Electron microscopy, 2 ligands (PTY, D12), 20 pockets (best druggability 0.89). MolNFT v1 #186819 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7RR6
Type: protein
Length: 3,063 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 0.89

Structure

electron microscopy · 3 distinct chains · 50% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Multidrug efflux pump subunit acrb	protein	1022	51% helix, 17% strand	P31224
C	Multidrug efflux pump subunit acrb	protein	1022	52% helix, 19% strand	P31224
A	Multidrug efflux pump subunit acrb	protein	1019	48% helix, 19% strand	P31224

Ligands and binding sites

PTY · Phosphatidylethanolamine · ligand · 27 copies · chains B, C, A
D12 · Dodecane · ligand · 8 copies · chains B, C

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	1063	0.89	0.90	130	empty
2	1002	0.88	0.89	128	empty
3	669	0.86	0.90	86	empty
4	216	0.78	0.92	35	empty
5	626	0.76	0.82	74	empty

Interfaces

3 interfaces between chains.

B–A · 3577 Å² buried · 39 hydrogen bonds · protein-protein
C–A · 3382 Å² buried · 40 hydrogen bonds · protein-protein
B–C · 3044 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

7RR6 · 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 7RR6 · PDBe 7RR6 · UniProt P31224

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