MolNFT v1 · #30800 · protein
Crystal structure of the cathodic hemoglobin isolated from the antarctic fish trematomus newnesi
2AA1 · Hemoglobin alpha-1 chain: “Crystal structure of the cathodic hemoglobin isolated from the antarctic fish trematomus newnesi”. X-ray diffraction, 2 ligands (HEM, ACE), 11 pockets (best druggability 0.82). MolNFT v1 #30800 on…
- PDB
- 2AA1
- Type
- protein
- Length
- 576 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin alpha-1 chain; Hemoglobin beta-C chain
- UniProt
- P45718, P45721
- Ligands
- HEM, ACE
- Pockets
- 11 · 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 alpha-1 chain | protein | 142 | 76% helix, 0% strand | P45718 |
| B, D | Hemoglobin beta-C chain | protein | 146 | 79% helix, 0% strand | P45721 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- ACE · Acetyl group · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 909 | 0.82 | 0.84 | 75 | ACE |
| 2 | 216 | 0.74 | 0.89 | 33 | HEM |
| 3 | 246 | 0.70 | 0.85 | 31 | HEM |
| 4 | 226 | 0.70 | 0.86 | 28 | HEM |
| 5 | 206 | 0.70 | 0.86 | 28 | HEM |
Interfaces
5 interfaces between chains.
- C–D · 817 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 782 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 704 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 702 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 488 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 2AA1 · Crystal structure of the cathodic hemoglobin isolated from the Antarctic fish Trematomus… · the same entry in another collection · chain A against A, TM-score 1.00
- P45718 · AlphaFold monomer V2.0 prediction for hemoglobin subunit alpha-1 (P45718) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P45721 · AlphaFold monomer V2.0 prediction for hemoglobin subunit beta-C (P45721) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P45718
- Every structure of UniProt P45721
- Elsewhere: RCSB PDB 2AA1 · PDBe 2AA1 · UniProt P45718 · UniProt P45721
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