MolNFT v1 · #152452 · protein
Crystal structure analysis of co form hemoglobin from bos taurus
6II1 · Hemoglobin subunit alpha: “Crystal structure analysis of co form hemoglobin from bos taurus”. X-ray diffraction, 2 ligands (HEM, CMO), 6 pockets (best druggability 0.84). MolNFT v1 #152452 on GenesisL1: 3D structure, binding sites…
- PDB
- 6II1
- Type
- protein
- Length
- 563 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin subunit alpha; Hemoglobin subunit beta
- UniProt
- P01966, P02070
- Ligands
- HEM, CMO
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemoglobin subunit alpha | protein | 137 | 80% helix, 0% strand | P01966 |
| B | Hemoglobin subunit beta | protein | 143 | 79% helix, 0% strand | P02070 |
| C | Hemoglobin subunit alpha | protein | 138 | 78% helix, 0% strand | P01966 |
| D | Hemoglobin subunit beta | protein | 145 | 80% helix, 0% strand | P02070 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- CMO · Carbon monoxide · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 795 | 0.84 | 0.86 | 82 | empty |
| 2 | 215 | 0.73 | 0.88 | 27 | HEM, CMO |
| 3 | 231 | 0.73 | 0.87 | 29 | HEM, CMO |
| 4 | 188 | 0.71 | 0.87 | 26 | HEM, CMO |
| 5 | 176 | 0.70 | 0.88 | 26 | HEM, CMO |
Interfaces
5 interfaces between chains.
- A–B · 866 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 860 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 482 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 478 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 102 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6II1 · Crystal Structure Analysis of CO form hemoglobin from Bos taurus · the same entry in another collection · chain D against D, TM-score 1.00
- P01966 · AlphaFold monomer V2.0 prediction for hemoglobin subunit alpha (P01966) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P02070 · AlphaFold monomer V2.0 prediction for hemoglobin subunit beta (P02070) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P01966
- Every structure of UniProt P02070
- Elsewhere: RCSB PDB 6II1 · PDBe 6II1 · UniProt P01966 · UniProt P02070
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