MolNFT v1 · #176887 · protein
Crystal structure of human indoleamine 2,3-dioxygenagse 1 (HIDO1) complexed with (1R,2S)-2-(((6-bromo-1H-indazol-4-YL)AMINO)METHYL) cyclohexan-1-ol (23)
7E0S · Indoleamine 2,3-dioxygenase 1: “Crystal structure of human indoleamine 2,3-dioxygenagse 1 (HIDO1) complexed with…”. X-ray diffraction, 2 ligands (HEM, HU6), 6 pockets (best druggability 0.89). MolNFT v1 #176887 on GenesisL1: 3D…
- PDB
- 7E0S
- Type
- protein
- Length
- 746 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, HU6
- Pockets
- 6 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 59% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 373 | 59% helix, 4% strand | P14902 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- HU6 · (1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl) amino]methyl]cyclohexan-1-ol · ligand · 2 copies · chains A, B
- ACY · Acetic acid · additive · chains 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1015 | 0.89 | 0.91 | 143 | HEM, HU6 |
| 2 | 102 | 0.63 | 0.89 | 18 | empty |
| 3 | 51 | 0.48 | 0.86 | 16 | empty |
| 4 | 82 | 0.39 | 0.78 | 21 | empty |
| 5 | 104 | 0.37 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 625 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7E0S · 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 7E0S · PDBe 7E0S · UniProt P14902
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