MolNFT v1 · #103955 · protein
Human tryptophan 2,3-dioxygenase
4PW8: “Human tryptophan 2,3-dioxygenase”. X-ray diffraction, 1 ligand (CO), 20 pockets (best druggability 0.83). MolNFT v1 #103955 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PW8
- Type
- protein
- Length
- 2,404 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptophan 2,3-dioxygenase
- EC
- 1.13.11.11
- UniProt
- P48775
- Ligands
- CO
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 8 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 306 | 72% helix, 0% strand | P48775 |
| B | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 296 | 68% helix, 0% strand | P48775 |
| C | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 313 | 67% helix, 0% strand | P48775 |
| D | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 288 | 68% helix, 0% strand | P48775 |
| E | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 293 | 70% helix, 0% strand | P48775 |
| F | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 303 | 67% helix, 0% strand | P48775 |
| G | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 304 | 66% helix, 0% strand | P48775 |
| H | Tryptophan 2,3-dioxygenase (EC 1.13.11.11) | protein | 301 | 71% helix, 0% strand | P48775 |
Ligands and binding sites
- CO · Cobalt (II) ion · metal · chains A, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1103 | 0.83 | 0.85 | 102 | CO |
| 2 | 1038 | 0.83 | 0.84 | 100 | empty |
| 3 | 1143 | 0.82 | 0.83 | 99 | empty |
| 4 | 882 | 0.82 | 0.84 | 79 | empty |
| 5 | 541 | 0.77 | 0.84 | 45 | empty |
Interfaces
13 interfaces between chains.
- G–H · 2808 Ų buried · 40 hydrogen bonds · protein-protein
- E–F · 2785 Ų buried · 42 hydrogen bonds · protein-protein
- C–D · 2778 Ų buried · 39 hydrogen bonds · protein-protein
- A–B · 2753 Ų buried · 39 hydrogen bonds · protein-protein
- A–C · 1263 Ų buried · 6 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 P48775
- Elsewhere: RCSB PDB 4PW8 · PDBe 4PW8 · UniProt P48775
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