MolNFT v1 · #8953 · protein
High resolution crystal structures and comparisons of T state deoxyhaemoglobin and two liganded T-state haemoglobins: T(ALPHA-oxy) haemoglobin and T(MET)HAEMOGLOBIN
1HGB · Hemoglobin (aquo met) (alpha chain): “High resolution crystal structures and comparisons of T state deoxyhaemoglobin and two liganded T-state…”. X-ray diffraction, 1 ligand (HEM), 9 pockets (best druggability 0.79). MolNFT v1 #8953…
- PDB
- 1HGB
- Type
- protein
- Length
- 574 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemoglobin (aquo met) (alpha chain); Hemoglobin (aquo met) (beta chain)
- UniProt
- P69905, P68871
- Ligands
- HEM
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hemoglobin (aquo met) (alpha chain) | protein | 141 | 78% helix, 0% strand | P69905 |
| B, D | Hemoglobin (aquo met) (beta chain) | protein | 146 | 77% helix, 0% strand | P68871 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1013 | 0.79 | 0.80 | 91 | empty |
| 2 | 240 | 0.74 | 0.87 | 29 | HEM |
| 3 | 233 | 0.72 | 0.87 | 29 | HEM |
| 4 | 264 | 0.72 | 0.86 | 34 | HEM |
| 5 | 192 | 0.71 | 0.88 | 29 | HEM |
Interfaces
6 interfaces between chains.
- C–D · 869 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 867 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 696 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 684 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 282 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1HGB · High resolution crystal structures and comparisons of T state deoxyhaemoglobin and two… · 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 1HGB · PDBe 1HGB · UniProt P69905 · UniProt P68871
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