MolNFT v1 · #16520 · protein
Cyanomet hemoglobin (a-gly-C:V1M,L29F,H58Q; B,D:V1M,L106W)
1O1I · Hemoglobin alpha chain: “Cyanomet hemoglobin (a-gly-C:V1M,L29F,H58Q; B,D:V1M,L106W)”. X-ray diffraction, 2 ligands (HEM, CYN), 4 pockets (best druggability 0.73). MolNFT v1 #16520 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1O1I
- Type
- protein
- Length
- 287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin alpha chain; Hemoglobin beta chain
- UniProt
- P69905, P68871
- Ligands
- HEM, CYN
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemoglobin alpha chain | protein | 141 | 75% helix, 0% strand | P69905 |
| B | Hemoglobin beta chain | protein | 146 | 80% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CYN · Cyanide ion · ion · 2 copies · chains A, B
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 | 247 | 0.73 | 0.87 | 26 | CYN, HEM |
| 2 | 233 | 0.72 | 0.86 | 28 | CYN, HEM |
| 3 | 238 | 0.55 | 0.77 | 33 | empty |
| 4 | 56 | 0.29 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 912 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 1O1I · Cyanomet hemoglobin (A-GLY-C:V1M,L29F,H58Q; B,D:V1M,L106W) · 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 1O1I · PDBe 1O1I · UniProt P69905 · UniProt P68871
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