MolNFT v1 · #38852 · protein
High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes
2HBE · Hemoglobin a (N-butyl isocyanide) (alpha chain): “High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes”. X-ray diffraction, 2 ligands (HEM, NBN), 3 pockets (best druggability 0.74). MolNFT v1…
- PDB
- 2HBE
- Type
- protein
- Length
- 287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin a (N-butyl isocyanide) (alpha chain); Hemoglobin a (N-butyl isocyanide) (beta…
- UniProt
- P69905, P68871
- Ligands
- HEM, NBN
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemoglobin a (N-butyl isocyanide) (alpha chain) | protein | 141 | 77% helix, 0% strand | P69905 |
| B | Hemoglobin a (N-butyl isocyanide) (beta chain) | protein | 146 | 79% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- NBN · N-butyl isocyanide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 216 | 0.74 | 0.89 | 27 | HEM, NBN |
| 2 | 233 | 0.73 | 0.87 | 30 | HEM, NBN |
| 3 | 202 | 0.55 | 0.79 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 883 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 2HBE · High resolution X-ray structures of myoglobin-and hemoglobin-alkyl isocyanide complexes · 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 2HBE · PDBe 2HBE · UniProt P69905 · UniProt P68871
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