MolNFT v1 · #154429 · protein
Carbonmonoxy human hemoglobin a in the R2 quaternary structure at 140 K: dark
6KAU · Hemoglobin subunit alpha: “Carbonmonoxy human hemoglobin a in the R2 quaternary structure at 140 K: dark”. X-ray diffraction, 2 ligands (HEM, CMO), 7 pockets (best druggability 0.85). MolNFT v1 #154429 on GenesisL1: 3D structure…
- PDB
- 6KAU
- 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, CMO
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin subunit alpha | protein | 141 | 75% 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
- 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 871 | 0.85 | 0.87 | 114 | empty |
| 2 | 384 | 0.75 | 0.85 | 64 | empty |
| 3 | 224 | 0.73 | 0.88 | 29 | HEM, CMO |
| 4 | 225 | 0.72 | 0.87 | 27 | HEM, CMO |
| 5 | 184 | 0.71 | 0.88 | 25 | HEM, CMO |
Interfaces
6 interfaces between chains.
- C–D · 915 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 905 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 461 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 429 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 422 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6KAU · Carbonmonoxy human hemoglobin A in the R2 quaternary structure at 140 K: Dark · 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 6KAU · PDBe 6KAU · UniProt P69905 · UniProt P68871
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