Research workbench
Crystal structure of human indoleamine 2,3-dioxygenagse 1 (HIDO1) complexed with 6-bromo-N-(((1S,2S)-2-CHLOROCYCLOHEXYL)METHYL)-1H- indazol-4-amine (39)
Analyse Crystal structure of human indoleamine 2,3-dioxygenagse 1 (HIDO1) complexed… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7E0U
- Type
- protein
- Length
- 760 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
- HEM, HUC
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 60% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 380 | 60% helix, 3% strand | P14902 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- HUC · 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 702 | 0.86 | 0.89 | 69 | HEM, HUC |
| 2 | 736 | 0.86 | 0.89 | 67 | HEM, HUC |
| 3 | 1182 | 0.84 | 0.85 | 137 | empty |
| 4 | 105 | 0.43 | 0.78 | 22 | empty |
| 5 | 68 | 0.32 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 698 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7E0U · Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with… · 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 7E0U · PDBe 7E0U · UniProt P14902
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