MolNFT v1 · #114557 · protein
Crystal structure of folm alternative dihydrofolate reductase 1 from brucella canis complexed with NADP
5BT9 · 3-oxoacyl-(acyl-carrier-protein) reductase: “Crystal structure of folm alternative dihydrofolate reductase 1 from brucella canis complexed with NADP”. X-ray diffraction, 1 ligand (NAP), 10 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 5BT9
- Type
- protein
- Length
- 990 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-(acyl-carrier-protein) reductase
- UniProt
- A9MA73
- Ligands
- NAP
- Pockets
- 10 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-(acyl-carrier-protein) reductase | protein | 249 | 45% helix, 14% strand | A9MA73 |
| B | 3-oxoacyl-(acyl-carrier-protein) reductase | protein | 247 | 46% helix, 14% strand | A9MA73 |
| C | 3-oxoacyl-(acyl-carrier-protein) reductase | protein | 250 | 46% helix, 14% strand | A9MA73 |
| D | 3-oxoacyl-(acyl-carrier-protein) reductase | protein | 244 | 45% helix, 15% strand | A9MA73 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
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 | 1153 | 0.84 | 0.85 | 66 | empty |
| 2 | 646 | 0.76 | 0.82 | 56 | NAP |
| 3 | 566 | 0.73 | 0.81 | 49 | NAP |
| 4 | 573 | 0.71 | 0.80 | 50 | NAP |
| 5 | 509 | 0.67 | 0.78 | 47 | NAP |
Interfaces
6 interfaces between chains.
- A–B · 1474 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1463 Ų buried · 25 hydrogen bonds · protein-protein
- A–C · 1296 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 1294 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 853 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5BT9 · Crystal Structure of FolM Alternative dihydrofolate reductase 1 from Brucella canis… · the same entry in another collection · chain A 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 A9MA73
- Elsewhere: RCSB PDB 5BT9 · PDBe 5BT9 · UniProt A9MA73
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