MolNFT v1 · #186824 · protein

IDO1 in complex with compound 9

7RRB · Indoleamine 2,3-dioxygenase 1: “IDO1 in complex with compound 9”. X-ray diffraction, 1 ligand (6ZI), 6 pockets (best druggability 0.80). MolNFT v1 #186824 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7RRB
Type: protein
Length: 750 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: 6ZI
Pockets: 6 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 61% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52)	protein	374	61% helix, 4% strand	P14902
B	Indoleamine 2,3-dioxygenase 1 (EC 1.13.11.52)	protein	376	61% helix, 3% strand	P14902

Ligands and binding sites

6ZI · 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide · 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, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	534	0.80	0.86	52	6ZI
2	666	0.78	0.83	69	6ZI
3	640	0.78	0.83	78	empty
4	728	0.76	0.81	81	empty
5	54	0.67	0.97	14	empty

Interfaces

1 interface between chains.

A–B · 846 Å² buried · 13 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

7RRB · IDO1 in complex with compound 9 · 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 A 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 7RRB · PDBe 7RRB · UniProt P14902

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