MolNFT v1 · #46811 · protein
Crystal structure of escherichia COLI ketopantoate reductase in a ternary complex with NADP+ and pantoate
2OFP: “Crystal structure of escherichia COLI ketopantoate reductase in a ternary complex with NADP+ and pantoate”. X-ray diffraction, 2 ligands (NAP, PAF), 5 pockets (best druggability 0.80). MolNFT v1 #46811 on GenesisL1: 3D structure…
- PDB
- 2OFP
- Type
- protein
- Length
- 587 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketopantoate reductase
- EC
- 1.1.1.169
- UniProt
- P0A9J4
- Ligands
- NAP, PAF
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ketopantoate reductase (EC 1.1.1.169) | protein | 293 | 44% helix, 19% strand | P0A9J4 |
| B | Ketopantoate reductase (EC 1.1.1.169) | protein | 294 | 45% helix, 19% strand | P0A9J4 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- PAF · Pantoate · ligand · 2 copies · chains A, B
- DIO · 1,4-diethylene dioxide · additive · 4 copies · chains A, B
- ACT · Acetate ion · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 999 | 0.80 | 0.82 | 70 | NAP, PAF |
| 2 | 508 | 0.73 | 0.82 | 57 | NAP, PAF |
| 3 | 453 | 0.73 | 0.83 | 38 | DIO |
| 4 | 510 | 0.73 | 0.82 | 52 | ACT |
| 5 | 97 | 0.40 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 747 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2OFP · Crystal structure of Escherichia coli ketopantoate reductase in a ternary complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A9J4 · AlphaFold monomer V2.0 prediction for 2-dehydropantoate 2-reductase (P0A9J4) · a predicted model of the same protein · chain A 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 P0A9J4
- Elsewhere: RCSB PDB 2OFP · PDBe 2OFP · UniProt P0A9J4
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