MolNFT v1 · #180157 · protein
A 1.58-a resolution crystal structure of ferric-hydroperoxo intermediate of L-tyrosine hydroxylase in complex with 3-fluoro-L- tyrosine
7KQU · Heme-dependent L-tyrosine hydroxylase: “A 1.58-a resolution crystal structure of ferric-hydroperoxo intermediate of L-tyrosine hydroxylase in complex…”. X-ray diffraction, 3 ligands (HEM, YOF, PEO), 8 pockets (best druggability…
- PDB
- 7KQU
- Type
- protein
- Length
- 602 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heme-dependent L-tyrosine hydroxylase
- Ligands
- HEM, YOF, PEO
- Pockets
- 8 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heme-dependent L-tyrosine hydroxylase | protein | 301 | 62% helix, 2% strand | — |
| B | Heme-dependent L-tyrosine hydroxylase | protein | 301 | 61% helix, 2% strand | — |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- YOF · 3-fluorotyrosine · ligand · 2 copies · chains A, B
- PEO · Hydrogen peroxide · ligand · 2 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 402 | 0.75 | 0.85 | 37 | HEM, YOF, PEO |
| 2 | 391 | 0.74 | 0.85 | 39 | HEM, YOF, PEO |
| 3 | 206 | 0.70 | 0.87 | 27 | BTB |
| 4 | 319 | 0.58 | 0.77 | 39 | empty |
| 5 | 204 | 0.49 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1552 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 7KQU · A 1.58-A resolution crystal structure of ferric-hydroperoxo intermediate of L-tyrosine… · 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
- Elsewhere: RCSB PDB 7KQU · PDBe 7KQU
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