MolNFT v1 · #93923 · protein
The crystal structure of human deoxyhaemoglobin at 1.74 ångströms resolution
4HHB · Hemoglobin subunit alpha: “The crystal structure of human deoxyhaemoglobin at 1.74 ångströms resolution”. X-ray diffraction, 2 ligands (HEM, PO4), 9 pockets (best druggability 0.82). MolNFT v1 #93923 on GenesisL1: 3D structure…
- PDB
- 4HHB
- 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, PO4
- Pockets
- 9 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin subunit alpha | protein | 141 | 76% helix, 0% strand | P69905 |
| B, D | Hemoglobin subunit beta | protein | 146 | 81% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- PO4 · Phosphate ion · ion · 2 copies · chains B, 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 937 | 0.82 | 0.83 | 75 | empty |
| 2 | 230 | 0.76 | 0.89 | 29 | HEM |
| 3 | 265 | 0.75 | 0.88 | 29 | HEM |
| 4 | 229 | 0.73 | 0.87 | 28 | HEM |
| 5 | 274 | 0.73 | 0.86 | 29 | HEM |
Interfaces
5 interfaces between chains.
- C–D · 868 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 842 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 720 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 708 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 295 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4HHB · The crystal structure of human deoxyhaemoglobin at 1.74 ångströms resolution · 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 4HHB · PDBe 4HHB · UniProt P69905 · UniProt P68871
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