MolNFT v1 · #27683 · protein
Actinorhodin polyketide ketoreductase with NADP and the inhibitor isoniazid bound
1XR3: “Actinorhodin polyketide ketoreductase with NADP and the inhibitor isoniazid bound”. X-ray diffraction, 2 ligands (NAP, ISZ), 3 pockets (best druggability 0.75). MolNFT v1 #27683 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1XR3
- Type
- protein
- Length
- 510 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Actinorhodin polyketide ketoreductase
- EC
- 1.3.1.-
- UniProt
- P16544
- Ligands
- NAP, ISZ
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Actinorhodin polyketide ketoreductase (EC 1.3.1.-) | protein | 256 | 49% helix, 15% strand | P16544 |
| B | Actinorhodin polyketide ketoreductase (EC 1.3.1.-) | protein | 254 | 46% helix, 15% strand | P16544 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- ISZ · 4-(diazenylcarbonyl)pyridine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 684 | 0.75 | 0.81 | 67 | NAP, ISZ |
| 2 | 686 | 0.73 | 0.79 | 54 | NAP, ISZ |
| 3 | 62 | 0.38 | 0.79 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 1623 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 1XR3 · Actinorhodin Polyketide Ketoreductase with NADP and the Inhibitor Isoniazid bound · the same entry in another collection · chain A against A, TM-score 1.00
- P16544 · AlphaFold monomer V2.0 prediction for putative ketoacyl reductase (P16544) · a predicted model of the same protein · chain B 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 P16544
- Elsewhere: RCSB PDB 1XR3 · PDBe 1XR3 · UniProt P16544
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