MolNFT v1 · #177149 · protein
Oxy-deoxy intermediate of 400 kda giant hemoglobin at 69% oxygen saturation
7E96 · Extracellular giant hemoglobin major globin subunit A1: “Oxy-deoxy intermediate of 400 kda giant hemoglobin at 69% oxygen saturation”. X-ray diffraction, 3 ligands (HEM, CA, OXY), 4 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 7E96
- Type
- protein
- Length
- 574 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Extracellular giant hemoglobin major globin subunit A1; Extracellular giant hemoglobin…
- UniProt
- Q7M419, Q7M413, Q7M418, B1Q3G1
- Ligands
- HEM, CA, OXY
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Extracellular giant hemoglobin major globin subunit A1 | protein | 140 | 79% helix, 0% strand | Q7M419 |
| B | Extracellular giant hemoglobin major globin subunit A2 | protein | 142 | 79% helix, 0% strand | Q7M413 |
| C | Extracellular giant hemoglobin major globin subunit B2 | protein | 147 | 74% helix, 0% strand | Q7M418 |
| D | Giant hemoglobin B1B globin chain | protein | 145 | 72% helix, 0% strand | B1Q3G1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, D, B, C
- CA · Calcium ion · metal · chains A
- OXY · Oxygen molecule · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 803 | 0.84 | 0.86 | 67 | HEM, OXY |
| 2 | 674 | 0.83 | 0.87 | 63 | HEM, OXY |
| 3 | 539 | 0.75 | 0.83 | 74 | empty |
| 4 | 160 | 0.46 | 0.76 | 21 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1275 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 852 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 547 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 524 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 163 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 7E96 · Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 69% oxygen saturation · the same entry in another collection · chain A against A, TM-score 1.00
- Q7M419 · AlphaFold monomer V2.0 prediction for extracellular giant hemoglobin major globin subunit… · a predicted model of the same protein · chain A against A, TM-score 1.00
- Q7M413 · AlphaFold monomer V2.0 prediction for extracellular giant hemoglobin major globin subunit… · a predicted model of the same protein · chain B against A, TM-score 0.98
- Q7M418 · AlphaFold monomer V2.0 prediction for extracellular giant hemoglobin major globin subunit… · a predicted model of the same protein · chain C against A, TM-score 0.96
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 Q7M419
- Every structure of UniProt Q7M413
- Every structure of UniProt Q7M418
- Every structure of UniProt B1Q3G1
- Elsewhere: RCSB PDB 7E96 · PDBe 7E96 · UniProt Q7M419 · UniProt Q7M413 · UniProt Q7M418 · UniProt B1Q3G1
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