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IDO1/FXB-001116 crystal structure

Analyse IDO1/FXB-001116 crystal structure in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6AZW
Type: protein
Length: 748 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: C51
Pockets: 6 · best druggability 0.82

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	375	60% helix, 4% strand	P14902
B	Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52)	protein	373	61% helix, 4% strand	P14902

Ligands and binding sites

C51 · (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl) cyclohexyl]propanamide · 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, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	691	0.82	0.85	62	C51
2	629	0.81	0.85	59	C51
3	755	0.76	0.81	88	empty
4	725	0.75	0.80	77	empty
5	65	0.33	0.75	11	empty

Interfaces

1 interface between chains.

A–B · 592 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

6AZW · IDO1/FXB-001116 crystal structure · 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 6AZW · PDBe 6AZW · UniProt P14902

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