MolNFT v1 · #106084 · protein
Deoxyhemoglobin in complex with imidazolylacryloyl derivatives
4ROL · Hemoglobin subunit alpha: “Deoxyhemoglobin in complex with imidazolylacryloyl derivatives”. X-ray diffraction, 3 ligands (HEM, 3U7, SO4), 9 pockets (best druggability 0.82). MolNFT v1 #106084 on GenesisL1: 3D structure, binding…
- PDB
- 4ROL
- 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, 3U7, SO4
- Pockets
- 9 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin subunit alpha | protein | 141 | 77% helix, 0% strand | P69905 |
| B, D | Hemoglobin subunit beta | protein | 146 | 77% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 3U7 · 4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid · ligand · 2 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1087 | 0.82 | 0.83 | 95 | 3U7 |
| 2 | 200 | 0.72 | 0.88 | 29 | HEM |
| 3 | 195 | 0.72 | 0.88 | 30 | HEM |
| 4 | 227 | 0.71 | 0.86 | 29 | HEM |
| 5 | 227 | 0.70 | 0.86 | 29 | HEM |
Interfaces
6 interfaces between chains.
- C–D · 853 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 850 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 728 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 713 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 343 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4ROL · Deoxyhemoglobin in complex with imidazolylacryloyl derivatives · 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 4ROL · PDBe 4ROL · UniProt P69905 · UniProt P68871
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