MolNFT v1 · #144544 · protein
Crystal structure of carboxyhemoglobin in complex with beta CYS93 modifying agent, TD3
6BWU · Hemoglobin subunit alpha: “Crystal structure of carboxyhemoglobin in complex with beta CYS93 modifying agent, TD3”. X-ray diffraction, 3 ligands (HEM, EBJ, CMO), 5 pockets (best druggability 0.78). MolNFT v1 #144544 on GenesisL1: 3D…
- PDB
- 6BWU
- Type
- protein
- Length
- 283 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin subunit alpha; Hemoglobin subunit beta
- UniProt
- P69905, P68871
- Ligands
- HEM, EBJ, CMO
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemoglobin subunit alpha | protein | 140 | 76% helix, 0% strand | P69905 |
| B | Hemoglobin subunit beta | protein | 143 | 83% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- EBJ · 1H-1,2,3-triazole-5-thiol · ligand · chains B
- CMO · Carbon monoxide · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 128 | 0.78 | 0.96 | 20 | empty |
| 2 | 221 | 0.74 | 0.88 | 27 | CMO, HEM |
| 3 | 212 | 0.67 | 0.84 | 26 | CMO, HEM |
| 4 | 132 | 0.50 | 0.80 | 23 | empty |
| 5 | 60 | 0.36 | 0.79 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 928 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6BWU · Crystal structure of carboxyhemoglobin in complex with beta Cys93 modifying agent, TD3 · 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 6BWU · PDBe 6BWU · UniProt P69905 · UniProt P68871
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