MolNFT v1 · #122480 · protein
Aminoglycoside phosphotransferase (2'')-ia (ctd of AAC(6')- IE/APH(2'')-ia) in complex with gmppnp, magnesium, and neomycin B
5IQE · Bifunctional AAC/APH: “Aminoglycoside phosphotransferase (2'')-ia (ctd of AAC(6')- IE/APH(2'')-ia) in complex with gmppnp…”. X-ray diffraction, 3 ligands (GNP, NMY, MG), 10 pockets (best druggability 0.75). MolNFT v1 #122480 on…
- PDB
- 5IQE
- Type
- protein
- Length
- 1,174 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional AAC/APH
- EC
- 2.3.1.-, 2.7.1.-
- UniProt
- P0A0C1
- Ligands
- GNP, NMY, MG
- Pockets
- 10 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional AAC/APH (EC 2.3.1.-, 2.7.1.-) | protein | 295 | 50% helix, 16% strand | P0A0C1 |
| B | Bifunctional AAC/APH (EC 2.3.1.-, 2.7.1.-) | protein | 295 | 51% helix, 16% strand | P0A0C1 |
| C | Bifunctional AAC/APH (EC 2.3.1.-, 2.7.1.-) | protein | 292 | 51% helix, 16% strand | P0A0C1 |
| D | Bifunctional AAC/APH (EC 2.3.1.-, 2.7.1.-) | protein | 292 | 51% helix, 16% strand | P0A0C1 |
Ligands and binding sites
- GNP · Phosphoaminophosphonic acid-guanylate ester · ligand · 4 copies · chains A, B, C, D
- NMY · Neomycin · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, D
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 951 | 0.75 | 0.78 | 78 | empty |
| 2 | 921 | 0.71 | 0.76 | 73 | GNP, NMY, MG |
| 3 | 766 | 0.70 | 0.76 | 73 | GNP, NMY, MG |
| 4 | 529 | 0.67 | 0.77 | 63 | GNP, NMY, MG |
| 5 | 398 | 0.64 | 0.78 | 47 | NMY |
Interfaces
5 interfaces between chains.
- A–B · 832 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 787 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 246 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 132 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 22 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5IQE · Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex… · the same entry in another collection · chain D against D, TM-score 1.00
- P0A0C1 · AlphaFold monomer V2.0 prediction for bifunctional AAC/APH (P0A0C1) · a predicted model of the same protein · chain B against A, TM-score 1.00
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 P0A0C1
- Elsewhere: RCSB PDB 5IQE · PDBe 5IQE · UniProt P0A0C1
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