MolNFT v1 · #76391 · protein
Human hemoglobin a mutant beta H63L deoxy-form
3QJE · Hemoglobin subunit alpha: “Human hemoglobin a mutant beta H63L deoxy-form”. X-ray diffraction, 2 ligands (HEM, SO4), 11 pockets (best druggability 0.80). MolNFT v1 #76391 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3QJE
- Type
- protein
- Length
- 574 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin subunit alpha; Hemoglobin subunit beta
- UniProt
- P69905, P68871
- Ligands
- HEM, SO4
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin subunit alpha | protein | 141 | 79% helix, 0% strand | P69905 |
| B, D | Hemoglobin subunit beta | protein | 146 | 80% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 738 | 0.80 | 0.84 | 73 | SO4 |
| 2 | 242 | 0.74 | 0.87 | 30 | HEM |
| 3 | 213 | 0.73 | 0.88 | 30 | HEM |
| 4 | 212 | 0.71 | 0.86 | 28 | HEM |
| 5 | 257 | 0.70 | 0.85 | 31 | HEM |
Interfaces
5 interfaces between chains.
- C–D · 840 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 837 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 716 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 716 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 304 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3QJE · Human Hemoglobin A Mutant Beta H63L Deoxy-Form · 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 P69905
- Every structure of UniProt P68871
- Elsewhere: RCSB PDB 3QJE · PDBe 3QJE · UniProt P69905 · UniProt P68871
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.