MolNFT v1 · #100205 · protein
Carbonmonoxy structure of the human fetal hemoglobin mutant hbf toms river ALPHAWTGAMMAV67M
4MQK · Hemoglobin subunit alpha: “Carbonmonoxy structure of the human fetal hemoglobin mutant hbf toms river ALPHAWTGAMMAV67M”. X-ray diffraction, 2 ligands (HEM, CMO), 16 pockets (best druggability 0.89). MolNFT v1 #100205 on GenesisL1…
- PDB
- 4MQK
- Type
- protein
- Length
- 1,140 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin subunit alpha; Hemoglobin subunit gamma-2
- UniProt
- P69905, P69892
- Ligands
- HEM, CMO
- Pockets
- 16 · best druggability 0.89
Structure
x-ray diffraction · 4 distinct chains · 78% 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, F, H | Hemoglobin subunit gamma-2 | protein | 145 | 81% helix, 0% strand | P69892 |
| E | Hemoglobin subunit alpha | protein | 138 | 79% helix, 0% strand | P69905 |
| G | Hemoglobin subunit alpha | protein | 140 | 77% helix, 0% strand | P69905 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 8 copies · chains A, B, D, C, E, F, G, H
- CMO · Carbon monoxide · ion · 6 copies · chains A, B, C, D, F, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 940 | 0.89 | 0.90 | 95 | empty |
| 2 | 950 | 0.89 | 0.90 | 99 | empty |
| 3 | 1036 | 0.80 | 0.81 | 95 | HEM, CMO |
| 4 | 256 | 0.76 | 0.88 | 31 | HEM, CMO |
| 5 | 250 | 0.74 | 0.88 | 29 | HEM |
Interfaces
13 interfaces between chains.
- C–D · 868 Ų buried · 9 hydrogen bonds · protein-protein
- E–F · 866 Ų buried · 9 hydrogen bonds · protein-protein
- G–H · 854 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 854 Ų buried · 9 hydrogen bonds · protein-protein
- A–F · 530 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4MQK · Carbonmonoxy Structure of the Human Fetal Hemoglobin Mutant HbF Toms River… · the same entry in another collection · chain H against H, TM-score 1.00
- P69892 · AlphaFold monomer V2.0 prediction for hemoglobin subunit gamma-2 (P69892) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P69892
- Elsewhere: RCSB PDB 4MQK · PDBe 4MQK · UniProt P69905 · UniProt P69892
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