MolNFT v1 · #68716 · protein
X-ray crystal structure of human heme oxygenase-1 in complex with 4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
3K4F · Heme oxygenase 1: “X-ray crystal structure of human heme oxygenase-1 in complex with…”. X-ray diffraction, 3 ligands (HEM, Q86, SO4), 5 pockets (best druggability 0.73). MolNFT v1 #68716 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3K4F
- Type
- protein
- Length
- 428 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heme oxygenase 1
- EC
- 1.14.99.3
- UniProt
- P09601
- Ligands
- HEM, Q86, SO4
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Heme oxygenase 1 (EC 1.14.99.3) | protein | 214 | 76% helix, 0% strand | P09601 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- Q86 · 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- HEZ · Hexane-1,6-diol · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 436 | 0.73 | 0.83 | 46 | HEM, Q86, HEZ |
| 2 | 427 | 0.73 | 0.83 | 37 | HEM, Q86, HEZ |
| 3 | 315 | 0.64 | 0.80 | 41 | empty |
| 4 | 71 | 0.36 | 0.77 | 19 | empty |
| 5 | 75 | 0.34 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1128 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
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 P09601
- Elsewhere: RCSB PDB 3K4F · PDBe 3K4F · UniProt P09601
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