MolNFT v1 · #76631 · protein
Crystal structure of parasponia hemoglobin; differential heme coordination is linked to quaternary structure
3QQR · Non-legume hemoglobin: “Crystal structure of parasponia hemoglobin; differential heme coordination is linked to quaternary structure”. X-ray diffraction, 1 ligand (HEM), 4 pockets (best druggability 0.71). MolNFT v1 #76631 on…
- PDB
- 3QQR
- Type
- protein
- Length
- 294 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-legume hemoglobin
- UniProt
- P68168
- Ligands
- HEM
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-legume hemoglobin | protein | 146 | 78% helix, 0% strand | P68168 |
| B | Non-legume hemoglobin | protein | 148 | 76% helix, 0% strand | P68168 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- DIO · 1,4-diethylene dioxide · additive · 5 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 257 | 0.71 | 0.85 | 29 | HEM |
| 2 | 241 | 0.69 | 0.85 | 37 | HEM |
| 3 | 69 | 0.35 | 0.76 | 18 | DIO |
| 4 | 50 | 0.29 | 0.75 | 15 | DIO |
Interfaces
1 interface between chains.
- A–B · 653 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3QQR · Crystal structure of Parasponia hemoglobin; Differential Heme Coordination is Linked to… · the same entry in another collection · chain A against A, TM-score 1.00
- P68168 · AlphaFold monomer V2.0 prediction for non-legume hemoglobin (P68168) · a predicted model of the same protein · chain B against A, TM-score 0.92
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 P68168
- Elsewhere: RCSB PDB 3QQR · PDBe 3QQR · UniProt P68168
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