MolNFT v1 · #60971 · protein
Human hemoglobin, nitrogen dioxide anion modified
3D7O · Hemoglobin subunit alpha: “Human hemoglobin, nitrogen dioxide anion modified”. X-ray diffraction, 3 ligands (HEM, MBN, NO2), 6 pockets (best druggability 0.79). MolNFT v1 #60971 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3D7O
- Type
- protein
- Length
- 287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin subunit alpha; Hemoglobin subunit beta
- UniProt
- P69905, P68871
- Ligands
- HEM, MBN, NO2
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemoglobin subunit alpha | protein | 141 | 77% helix, 0% strand | P69905 |
| B | Hemoglobin subunit beta | protein | 146 | 79% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- MBN · Toluene · ligand · chains A
- NO2 · Nitrite ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 127 | 0.79 | 0.96 | 21 | MBN |
| 2 | 204 | 0.73 | 0.88 | 25 | HEM, NO2 |
| 3 | 177 | 0.68 | 0.86 | 25 | HEM, NO2 |
| 4 | 107 | 0.50 | 0.81 | 21 | empty |
| 5 | 52 | 0.37 | 0.80 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 937 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3D7O · Human hemoglobin, nitrogen dioxide anion modified · 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 3D7O · PDBe 3D7O · UniProt P69905 · UniProt P68871
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