MolNFT v1 · #172885 · protein
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and mmg-0363
7AH4: “Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and mmg-0363”. X-ray diffraction, 2 ligands (RCN, HEM), 5 pockets (best druggability 0.84). MolNFT v1 #172885 on GenesisL1: 3D structure, binding…
- PDB
- 7AH4
- 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
- RCN, HEM
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 371 | 59% helix, 4% strand | P14902 |
| B | Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52) | protein | 372 | 60% helix, 4% strand | P14902 |
Ligands and binding sites
- RCN · 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline · ligand · 4 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
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1051 | 0.84 | 0.85 | 126 | empty |
| 2 | 627 | 0.83 | 0.87 | 49 | HEM, RCN |
| 3 | 738 | 0.82 | 0.85 | 58 | HEM, RCN |
| 4 | 210 | 0.53 | 0.77 | 32 | empty |
| 5 | 61 | 0.46 | 0.84 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 614 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7AH4 · 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 7AH4 · PDBe 7AH4 · UniProt P14902
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