MolNFT v1 · #79609 · protein
Crystal structure of mycobacterium tuberculosis menb with altered hexameric assembly
3T8B · 1,4-dihydroxy-2-naphthoyl-CoA synthase: “Crystal structure of mycobacterium tuberculosis menb with altered hexameric assembly”. X-ray diffraction, 4 pockets (best druggability 0.62). MolNFT v1 #79609 on GenesisL1: 3D structure…
- PDB
- 3T8B
- Type
- protein
- Length
- 436 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1,4-dihydroxy-2-naphthoyl-CoA synthase
- EC
- 4.1.3.36
- UniProt
- O06414
- Pockets
- 4 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 1,4-dihydroxy-2-naphthoyl-CoA synthase (EC 4.1.3.36) | protein | 235 | 40% helix, 20% strand | O06414 |
| B | 1,4-dihydroxy-2-naphthoyl-CoA synthase (EC 4.1.3.36) | protein | 201 | 40% helix, 22% strand | O06414 |
Ligands and binding sites
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 428 | 0.62 | 0.76 | 34 | empty |
| 2 | 174 | 0.52 | 0.78 | 28 | empty |
| 3 | 192 | 0.49 | 0.76 | 23 | empty |
| 4 | 53 | 0.35 | 0.79 | 17 | GOL |
Interfaces
1 interface between chains.
- A–B · 495 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3T8B · Crystal structure of Mycobacterium tuberculosis MenB with altered hexameric assembly · 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 O06414
- Elsewhere: RCSB PDB 3T8B · PDBe 3T8B · UniProt O06414
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