Research workbench
Complex with methyl-thiazole compound 11
Analyse Complex with methyl-thiazole compound 11 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BQR
- Type
- protein
- Length
- 1,049 residues
- Chains
- 4
- 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
- P0A5Y6
- Ligands
- NAD, IBH
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 17% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 262 | 45% helix, 17% strand | P0A5Y6 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 251 | 43% helix, 18% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- IBH · (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1130 | 0.84 | 0.85 | 58 | empty |
| 2 | 554 | 0.77 | 0.84 | 47 | NAD, IBH |
| 3 | 581 | 0.77 | 0.83 | 50 | NAD, IBH |
| 4 | 605 | 0.76 | 0.82 | 47 | NAD, IBH |
| 5 | 452 | 0.69 | 0.80 | 37 | NAD, IBH |
Interfaces
6 interfaces between chains.
- B–D · 1556 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1554 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1514 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 1492 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 731 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4BQR · Mtb InhA complex with Methyl-thiazole compound 11 · 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 P0A5Y6
- Elsewhere: RCSB PDB 4BQR · PDBe 4BQR · UniProt P0A5Y6
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