MolNFT v1 · #28570 · protein
T-to-thigh quaternary transitions in human hemoglobin: BETAW37A oxy (2.2MM ihp, 13% peg) (1 test set)
1YIE · Hemoglobin alpha chain: “T-to-thigh quaternary transitions in human hemoglobin: BETAW37A oxy (2.2MM ihp, 13% peg) (1 test set)”. X-ray diffraction, 2 ligands (HEM, OXY), 8 pockets (best druggability 0.80). MolNFT v1 #28570 on…
- PDB
- 1YIE
- 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, OXY
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin alpha chain | protein | 141 | 74% helix, 0% strand | P69905 |
| B, D | Hemoglobin beta chain | protein | 146 | 76% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 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
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 521 | 0.80 | 0.86 | 64 | HEM, OXY |
| 2 | 708 | 0.80 | 0.84 | 72 | empty |
| 3 | 231 | 0.72 | 0.87 | 31 | HEM, OXY |
| 4 | 284 | 0.70 | 0.84 | 35 | HEM, OXY |
| 5 | 52 | 0.41 | 0.82 | 9 | empty |
Interfaces
5 interfaces between chains.
- C–D · 844 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 839 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 627 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 617 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 194 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1YIE · T-to-thigh quaternary transitions in human hemoglobin: betaW37A oxy (2.2MM IHP, 13% PEG)… · 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 1YIE · PDBe 1YIE · UniProt P69905 · UniProt P68871
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