MolNFT v2 · #179058 · protein
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22)
7E0Q · Indoleamine 2,3-dioxygenase 1: “Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with…”. X-ray diffraction at 2.462, 2 ligands (HEM, HU3), 7 pockets (best druggability 0.86). MolNFT v2 #179058 on…
- PDB
- 7E0Q
- Type
- protein
- Length
- 738 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.462
- Source
- Homo sapiens
- Molecule
- Indoleamine 2,3-dioxygenase 1
- EC
- 1.13.11.52
- UniProt
- P14902
- Ligands
- HEM, HU3
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · resolution 2.462 · 1 distinct chain · 60% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 369 | 60% helix, 4% strand | P14902 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- HU3 · (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl) amino]methyl]cyclohexan-1-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1149 | 0.86 | 0.87 | 105 | HEM, HU3 |
| 2 | 623 | 0.82 | 0.87 | 47 | HEM, HU3 |
| 3 | 466 | 0.71 | 0.81 | 48 | empty |
| 4 | 334 | 0.64 | 0.80 | 49 | empty |
| 5 | 88 | 0.40 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 713 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7E0Q · 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
- P14902 · AlphaFold monomer V2.0 prediction for indoleamine 2,3-dioxygenase 1 (P14902) · a predicted model of the same protein · chain B 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 7E0Q · PDBe 7E0Q · UniProt P14902
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