MolNFT v1 · #1988 · protein
Crosslinked, deoxy human hemoglobin a
1BIJ: “Crosslinked, deoxy human hemoglobin a”. X-ray diffraction, 2 ligands (HEM, 2FU), 8 pockets (best druggability 0.81). MolNFT v1 #1988 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1BIJ
- Type
- protein
- Length
- 574 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin a
- UniProt
- P69905, P68871
- Ligands
- HEM, 2FU
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin a | protein | 141 | 68% helix, 0% strand | P69905 |
| B, D | Hemoglobin a | protein | 146 | 69% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 2FU · But-2-enedial · ligand · chains B, 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 842 | 0.81 | 0.83 | 93 | empty |
| 2 | 374 | 0.76 | 0.86 | 36 | HEM |
| 3 | 269 | 0.74 | 0.87 | 30 | HEM |
| 4 | 254 | 0.74 | 0.87 | 30 | HEM |
| 5 | 212 | 0.71 | 0.87 | 27 | HEM |
Interfaces
6 interfaces between chains.
- C–D · 875 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 781 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 732 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 724 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 261 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 1BIJ · Crosslinked, deoxy human hemoglobin a · 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 1BIJ · PDBe 1BIJ · UniProt P69905 · UniProt P68871
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