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Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and mmg-0752
Analyse Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AH6
- Type
- protein
- Length
- 743 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
- RCW, HEM
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 373 | 60% helix, 4% strand | P14902 |
| B | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 370 | 62% helix, 4% strand | P14902 |
Ligands and binding sites
- RCW · 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 893 | 0.82 | 0.84 | 65 | HEM, RCW |
| 2 | 903 | 0.81 | 0.83 | 69 | HEM, RCW, GOL |
| 3 | 796 | 0.77 | 0.81 | 85 | empty |
| 4 | 715 | 0.76 | 0.81 | 68 | empty |
| 5 | 161 | 0.47 | 0.76 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 711 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7AH6 · Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and… · 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 P14902
- Elsewhere: RCSB PDB 7AH6 · PDBe 7AH6 · UniProt P14902
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