MolNFT v1 · #134779 · protein
Crystal structure of enoyl-(acyl carrier protein) reductase from bartonella henselae in complext with NAD
5TF4 · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of enoyl-(acyl carrier protein) reductase from bartonella henselae in complext with NAD”. X-ray diffraction, 1 ligand (NAD), 20 pockets (best druggability 0.84).…
- PDB
- 5TF4
- Type
- protein
- Length
- 1,573 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- A0A0H3M2Q2
- Ligands
- NAD
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 6 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 264 | 50% helix, 17% strand | A0A0H3M2Q2 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 259 | 50% helix, 16% strand | A0A0H3M2Q2 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 49% helix, 16% strand | A0A0H3M2Q2 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 15% strand | A0A0H3M2Q2 |
| E | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 262 | 45% helix, 18% strand | A0A0H3M2Q2 |
| F | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 50% helix, 16% strand | A0A0H3M2Q2 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- GOL · Glycerol · additive · 5 copies · chains A, B, C, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1171 | 0.84 | 0.85 | 53 | empty |
| 2 | 453 | 0.81 | 0.88 | 44 | NAD, GOL |
| 3 | 461 | 0.81 | 0.88 | 48 | NAD, GOL |
| 4 | 457 | 0.81 | 0.88 | 45 | NAD, GOL |
| 5 | 434 | 0.81 | 0.88 | 43 | NAD, GOL |
Interfaces
9 interfaces between chains.
- B–D · 1651 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 1649 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 1588 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 1572 Ų buried · 33 hydrogen bonds · protein-protein
- E–F · 1057 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 5TF4 · Crystal structure of enoyl-(acyl carrier protein) reductase from Bartonella henselae in… · 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 A0A0H3M2Q2
- Elsewhere: RCSB PDB 5TF4 · PDBe 5TF4 · UniProt A0A0H3M2Q2
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