MolNFT v1 · #181826 · protein
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with iacs-8968
7M7D · Indoleamine 2,3-dioxygenase 1: “Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with iacs-8968”. X-ray diffraction, 2 ligands (YRM, HEM), 7 pockets (best druggability 0.87). MolNFT v1 #181826 on GenesisL1…
- PDB
- 7M7D
- Type
- protein
- Length
- 745 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
- YRM, HEM
- Pockets
- 7 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 371 | 60% helix, 3% strand | P14902 |
| B | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 374 | 58% helix, 4% strand | P14902 |
Ligands and binding sites
- YRM · (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1, 5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione · ligand · 2 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · 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 | 864 | 0.87 | 0.89 | 119 | YRM, HEM |
| 2 | 816 | 0.83 | 0.85 | 64 | YRM, HEM |
| 3 | 170 | 0.69 | 0.88 | 27 | empty |
| 4 | 54 | 0.62 | 0.93 | 24 | empty |
| 5 | 83 | 0.44 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 724 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7M7D · Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 · 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 7M7D · PDBe 7M7D · UniProt P14902
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