MolNFT v1 · #172014 · protein
Erythromycin binding to the access pocket of acrb-G616P L protomer and 3-formylrifamycin sv binding to the access pocket of acrb-G616P T protomer
6ZOC · Multidrug efflux pump subunit acrb: “Erythromycin binding to the access pocket of acrb-G616P L protomer and 3-formylrifamycin sv binding to the…”. X-ray diffraction, 7 ligands (C14, D12, ERY), 20 pockets (best druggability 0.86).…
- PDB
- 6ZOC
- Type
- protein
- Length
- 3,410 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug efflux pump subunit acrb; Darpin
- UniProt
- P31224
- Ligands
- C14, D12, ERY, 3YI, DDQ, PTY, SO4
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 54% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Multidrug efflux pump subunit acrb | protein | 1034 | 54% helix, 20% strand | P31224 |
| B | Multidrug efflux pump subunit acrb | protein | 1033 | 54% helix, 19% strand | P31224 |
| D | Darpin | protein | 155 | 55% helix, 0% strand | — |
| E | Darpin | protein | 154 | 54% helix, 0% strand | — |
Ligands and binding sites
- C14 · Tetradecane · ligand · 2 copies · chains A, B, C
- D12 · Dodecane · ligand · 2 copies · chains A, C, B
- ERY · Erythromycin A · ligand · chains A
- 3YI · (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16, 18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate · ligand · chains B
- DDQ · Decylamine-N,N-dimethyl-N-oxide · ligand · chains B, C
- PTY · Phosphatidylethanolamine · ligand · chains B, C
- SO4 · Sulfate ion · ion · 2 copies · chains B, D
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, B, C, E
- LMT · Dodecyl-beta-D-maltoside · additive · 5 copies · chains A, C, B
- GOL · Glycerol · additive · 5 copies · chains A, C
- OCT · N-octane · additive · 2 copies · chains B, C
- HEX · Hexane · additive · 2 copies · chains B, C
- PG4 · Tetraethylene glycol · additive · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 823 | 0.86 | 0.89 | 75 | GOL |
| 2 | 764 | 0.84 | 0.88 | 122 | EDO, SO4 |
| 3 | 681 | 0.84 | 0.88 | 70 | ERY |
| 4 | 982 | 0.84 | 0.85 | 88 | empty |
| 5 | 521 | 0.83 | 0.89 | 71 | EDO |
Interfaces
7 interfaces between chains.
- A–B · 3585 Ų buried · 40 hydrogen bonds · protein-protein
- A–C · 3409 Ų buried · 38 hydrogen bonds · protein-protein
- B–C · 3312 Ų buried · 41 hydrogen bonds · protein-protein
- A–E · 911 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 893 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6ZOC · Erythromycin binding to the access pocket of AcrB-G616P L protomer and 3-formylrifamycin… · the same entry in another collection · chain E against E, 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 6ZOC · PDBe 6ZOC · UniProt P31224
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