MolNFT v1 · #49559 · protein
Crystal structure of mycobacterium tuberculosis trhbo WG8F mutant
2QRW · Hemoglobin-like protein hbo: “Crystal structure of mycobacterium tuberculosis trhbo WG8F mutant”. X-ray diffraction, 3 ligands (HEM, SO4, CYN), 20 pockets (best druggability 0.86). MolNFT v1 #49559 on GenesisL1: 3D structure…
- PDB
- 2QRW
- Type
- protein
- Length
- 1,518 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin-like protein hbo
- UniProt
- P0A595
- Ligands
- HEM, SO4, CYN
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, E, F, J, L | Hemoglobin-like protein hbo | protein | 126 | 67% helix, 0% strand | P0A595 |
| B, C, G, H, I, K | Hemoglobin-like protein hbo | protein | 127 | 63% helix, 0% strand | P0A595 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 12 copies · chains A, H, B, I, C, G, D, K, E, L, F, J
- SO4 · Sulfate ion · ion · 23 copies · chains A, D, L, H, G, B, I, K, E, F, J, C
- CYN · Cyanide ion · ion · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
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 | 365 | 0.86 | 0.95 | 37 | CYN, HEM |
| 2 | 435 | 0.84 | 0.92 | 45 | CYN, SO4, HEM |
| 3 | 462 | 0.84 | 0.91 | 48 | CYN, SO4, HEM |
| 4 | 467 | 0.84 | 0.90 | 48 | CYN, SO4, HEM |
| 5 | 492 | 0.83 | 0.89 | 47 | CYN, SO4, HEM |
Interfaces
33 interfaces between chains.
- E–J · 767 Ų buried · 10 hydrogen bonds · protein-protein
- A–G · 728 Ų buried · 7 hydrogen bonds · protein-protein
- B–H · 714 Ų buried · 4 hydrogen bonds · protein-protein
- F–K · 701 Ų buried · 3 hydrogen bonds · protein-protein
- D–L · 692 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 2QRW · Crystal structure of Mycobacterium tuberculosis trHbO WG8F mutant · 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 P0A595
- Elsewhere: RCSB PDB 2QRW · PDBe 2QRW · UniProt P0A595
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