MolNFT v1 · #15757 · protein
Crystalline human carbonmonoxy hemoglobin S (liganded sickle cell hemoglobin) exhibits the R2 quaternary state at neutral pH in the presence of polyethylene glycol: the 2.1 ångström resolution crystal structure
1NEJ · Hemoglobin alpha chain: “Crystalline human carbonmonoxy hemoglobin S (liganded sickle cell hemoglobin) exhibits the R2 quaternary…”. X-ray diffraction, 2 ligands (HEM, CMO), 6 pockets (best druggability 0.84). MolNFT v1 #15757 on…
- PDB
- 1NEJ
- Type
- protein
- Length
- 574 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin alpha chain; Hemoglobin beta chain
- UniProt
- P69905, P68871
- Ligands
- HEM, CMO
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin alpha chain | protein | 141 | 72% helix, 0% strand | P69905 |
| B, D | Hemoglobin beta chain | protein | 146 | 74% 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
6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 623 | 0.84 | 0.89 | 89 | empty |
| 2 | 220 | 0.76 | 0.90 | 27 | HEM, CMO |
| 3 | 213 | 0.75 | 0.89 | 27 | HEM, CMO |
| 4 | 226 | 0.72 | 0.87 | 25 | HEM, CMO |
| 5 | 213 | 0.70 | 0.86 | 24 | HEM, CMO |
Interfaces
6 interfaces between chains.
- A–B · 887 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 885 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 459 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 448 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 409 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 1NEJ · Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits… · 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 1NEJ · PDBe 1NEJ · UniProt P69905 · UniProt P68871
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