MolNFT v1 · #68670 · protein
Crystal structure of eonyl-(acyl-carrier-protein) reductase from anaplasma phagocytophilum in complex with NAD at 1.9A resolution
3K31 · Enoyl-(acyl-carrier-protein) reductase: “Crystal structure of eonyl-(acyl-carrier-protein) reductase from anaplasma phagocytophilum in complex with…”. X-ray diffraction, 1 ligand (NAD), 5 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 3K31
- Type
- protein
- Length
- 522 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-(acyl-carrier-protein) reductase
- EC
- 1.3.1.9
- UniProt
- Q2GKM8
- Ligands
- NAD
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-(acyl-carrier-protein) reductase (EC 1.3.1.9) | protein | 262 | 48% helix, 15% strand | Q2GKM8 |
| B | Enoyl-(acyl-carrier-protein) reductase (EC 1.3.1.9) | protein | 260 | 49% helix, 15% strand | Q2GKM8 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 712 | 0.73 | 0.79 | 50 | NAD, EDO |
| 2 | 549 | 0.65 | 0.76 | 48 | empty |
| 3 | 162 | 0.48 | 0.77 | 21 | empty |
| 4 | 68 | 0.43 | 0.80 | 18 | empty |
| 5 | 54 | 0.40 | 0.81 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1557 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 3K31 · Crystal structure of eonyl-(acyl-carrier-protein) reductase from anaplasma… · 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 Q2GKM8
- Elsewhere: RCSB PDB 3K31 · PDBe 3K31 · UniProt Q2GKM8
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