Research workbench
High resolution crystal structure of deoxy hemoglobin complexed with a potent allosteric effector
Analyse High resolution crystal structure of deoxy hemoglobin complexed with a potent… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1G9V
- 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, RQ3, SO4
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin alpha chain | protein | 141 | 79% helix, 0% strand | P69905 |
| B, D | Hemoglobin beta chain | protein | 146 | 79% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- RQ3 · 2-{4-[(3,5-dimethylanilino)-carbonyl-methyl]-phenoxy}-2-methylpropionic acid · ligand · 2 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 673 | 0.79 | 0.84 | 58 | RQ3 |
| 2 | 226 | 0.74 | 0.88 | 30 | HEM |
| 3 | 249 | 0.73 | 0.87 | 28 | HEM |
| 4 | 220 | 0.73 | 0.87 | 29 | HEM |
| 5 | 279 | 0.72 | 0.85 | 30 | HEM |
Interfaces
5 interfaces between chains.
- C–D · 848 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 844 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 724 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 722 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 306 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 1G9V · High resolution crystal structure of deoxy hemoglobin complexed with a potent allosteric… · 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 1G9V · PDBe 1G9V · UniProt P69905 · UniProt P68871
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