Research workbench
Beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from plasmodium falciparum in complex with NAS91-11
Analyse Beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from plasmodium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3AZB
- Type
- protein
- Length
- 3,434 residues
- Chains
- 24
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-hydroxyacyl-acp dehydratase
- EC
- 4.2.1.-
- UniProt
- Q965D7
- Ligands
- KM1
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 6 distinct chains · 20% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F, G, L, M, R, S, X | Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-) | protein | 146 | 21% helix, 42% strand | Q965D7 |
| B, H, N, T | Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-) | protein | 141 | 21% helix, 38% strand | Q965D7 |
| C, O | Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-) | protein | 144 | 18% helix, 40% strand | Q965D7 |
| D, J, P, V | Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-) | protein | 140 | 21% helix, 38% strand | Q965D7 |
| E, K, Q, W | Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-) | protein | 142 | 20% helix, 40% strand | Q965D7 |
| I, U | Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-) | protein | 143 | 21% helix, 41% strand | Q965D7 |
Ligands and binding sites
- KM1 · 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline · ligand · 5 copies · chains C, D, G, H, I, J, O, P
- GOL · Glycerol · additive · 12 copies · chains A, B, E, C, D, F, G, H, J, I, L, K, M, N, Q, O, P, R, S, T, U, V, W, X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1089 | 0.82 | 0.83 | 100 | GOL |
| 2 | 914 | 0.82 | 0.83 | 87 | GOL |
| 3 | 1106 | 0.81 | 0.82 | 94 | GOL |
| 4 | 980 | 0.80 | 0.81 | 78 | GOL |
| 5 | 127 | 0.72 | 0.92 | 29 | KM1 |
Interfaces
38 interfaces between chains.
- A–B · 1421 Ų buried · 15 hydrogen bonds · protein-protein
- M–N · 1421 Ų buried · 16 hydrogen bonds · protein-protein
- E–F · 1392 Ų buried · 13 hydrogen bonds · protein-protein
- S–T · 1381 Ų buried · 11 hydrogen bonds · protein-protein
- Q–R · 1376 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3AZB · Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Plasmodium falciparum 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 Q965D7
- Elsewhere: RCSB PDB 3AZB · PDBe 3AZB · UniProt Q965D7
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