MolNFT v1 · #57956 · protein

Structures of the multidrug exporter acrb reveal a proximal multisite drug-binding pocket

3AOB · Acriflavine resistance protein B: “Structures of the multidrug exporter acrb reveal a proximal multisite drug-binding pocket”. X-ray diffraction, 1 ligand (RFP), 20 pockets (best druggability 0.87). MolNFT v1 #57956 on GenesisL1: 3D…

PDB: 3AOB
Type: protein
Length: 3,066 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acriflavine resistance protein B
UniProt: P31224
Ligands: RFP
Pockets: 20 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Acriflavine resistance protein B	protein	1022	47% helix, 16% strand	P31224

Ligands and binding sites

RFP · Rifampicin · ligand · chains 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	805	0.87	0.90	98	empty
2	721	0.85	0.89	99	empty
3	982	0.85	0.86	100	empty
4	406	0.81	0.90	57	empty
5	1007	0.79	0.81	80	empty

Interfaces

3 interfaces between chains.

A–C · 3497 Å² buried · 33 hydrogen bonds · protein-protein
B–C · 3355 Å² buried · 38 hydrogen bonds · protein-protein
A–B · 3077 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

3AOB · Structures of the multidrug exporter AcrB reveal a proximal multisite drug-binding pocket · 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 B against A, TM-score 0.98

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 3AOB · PDBe 3AOB · UniProt P31224

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