MolNFT v1 · #142391 · protein
Mycobacterium tuberculosis lexa C-domain S160A
6A2S · Lexa repressor: “Mycobacterium tuberculosis lexa C-domain S160A”. X-ray diffraction, 9 pockets (best druggability 0.69). MolNFT v1 #142391 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6A2S
- Type
- protein
- Length
- 800 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lexa repressor
- EC
- 3.4.21.88
- UniProt
- P9WHR7
- Pockets
- 9 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 10% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Lexa repressor (EC 3.4.21.88) | protein | 100 | 10% helix, 49% strand | P9WHR7 |
Ligands and binding sites
- PEG · Di(hydroxyethyl)ether · additive · 8 copies · chains A, B, C, D, F, E
- P6G · Hexaethylene glycol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 399 | 0.69 | 0.81 | 43 | empty |
| 2 | 523 | 0.61 | 0.74 | 74 | PEG |
| 3 | 321 | 0.58 | 0.77 | 53 | empty |
| 4 | 318 | 0.57 | 0.76 | 42 | P6G |
| 5 | 174 | 0.55 | 0.80 | 36 | empty |
Interfaces
12 interfaces between chains.
- C–D · 574 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 569 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 557 Ų buried · 6 hydrogen bonds · protein-protein
- G–H · 551 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 549 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (artifact).
Compared structures
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 P9WHR7
- Elsewhere: RCSB PDB 6A2S · PDBe 6A2S · UniProt P9WHR7
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