MolNFT v1 · #8764 · protein
Crosslinked haemoglobin
1HAB · Hemoglobin a: “Crosslinked haemoglobin”. X-ray diffraction, 3 ligands (HEM, CIN, CMO), 7 pockets (best druggability 0.85). MolNFT v1 #8764 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1HAB
- Type
- protein
- Length
- 574 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin a
- UniProt
- P69905, P68871
- Ligands
- HEM, CIN, CMO
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin a | protein | 141 | 79% helix, 0% strand | P69905 |
| B, D | Hemoglobin a | protein | 146 | 82% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- CIN · 4-carboxycinnamic acid · ligand · chains B, D
- CMO · Carbon monoxide · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 969 | 0.85 | 0.86 | 97 | empty |
| 2 | 258 | 0.73 | 0.86 | 28 | HEM, CMO |
| 3 | 264 | 0.72 | 0.86 | 28 | HEM, CMO |
| 4 | 211 | 0.71 | 0.86 | 24 | HEM, CMO |
| 5 | 200 | 0.69 | 0.85 | 24 | HEM, CMO |
Interfaces
6 interfaces between chains.
- A–B · 907 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 889 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 502 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 471 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 299 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 1HAB · Crosslinked haemoglobin · 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 1HAB · PDBe 1HAB · UniProt P69905 · UniProt P68871
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