MolNFT v1 · #148217 · protein
Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and alanine molecule.
6F0A · Indoleamine 2,3-dioxygenase 1: “Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and alanine molecule.”. X-ray diffraction, 3 ligands (C82, ALA, HEM), 9 pockets (best druggability 0.88). MolNFT v1…
- PDB
- 6F0A
- Type
- protein
- Length
- 764 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Indoleamine 2,3-dioxygenase 1
- EC
- 1.13.11.52
- UniProt
- P14902
- Ligands
- C82, ALA, HEM
- Pockets
- 9 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 383 | 59% helix, 4% strand | P14902 |
| C | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 381 | 60% helix, 4% strand | P14902 |
Ligands and binding sites
- C82 · ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine · ligand · 2 copies · chains A, C
- ALA · Alanine · ligand · 2 copies · chains A, C
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 958 | 0.88 | 0.89 | 115 | C82, ALA, HEM |
| 2 | 443 | 0.87 | 0.94 | 48 | C82, ALA, HEM |
| 3 | 457 | 0.77 | 0.86 | 56 | empty |
| 4 | 159 | 0.47 | 0.77 | 32 | empty |
| 5 | 145 | 0.47 | 0.77 | 28 | empty |
Interfaces
1 interface between chains.
- A–C · 713 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6F0A · Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and… · the same entry in another collection · chain A against A, TM-score 1.00
- P14902 · AlphaFold monomer V2.0 prediction for indoleamine 2,3-dioxygenase 1 (P14902) · a predicted model of the same protein · chain C against A, TM-score 0.99
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 P14902
- Elsewhere: RCSB PDB 6F0A · PDBe 6F0A · UniProt P14902
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