MolNFT v1 · #49378 · protein

Troglitazone bound to fatty acid binding protein 4

2QM9 · Fatty acid-binding protein, adipocyte: “Troglitazone bound to fatty acid binding protein 4”. X-ray diffraction, 2 ligands (TDZ, SO4), 3 pockets (best druggability 0.86). MolNFT v1 #49378 on GenesisL1: 3D structure, binding sites and…

PDB: 2QM9
Type: protein
Length: 271 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fatty acid-binding protein, adipocyte
UniProt: P04117
Ligands: TDZ, SO4
Pockets: 3 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 56% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Fatty acid-binding protein, adipocyte	protein	139	12% helix, 55% strand	P04117
B	Fatty acid-binding protein, adipocyte	protein	132	14% helix, 58% strand	P04117

Ligands and binding sites

TDZ · (5R)-5-(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 3 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	346	0.86	0.95	33	TDZ
2	554	0.85	0.90	56	TDZ
3	76	0.45	0.82	16	empty

Interfaces

1 interface between chains.

A–B · 776 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

2QM9 · Troglitazone Bound to Fatty Acid Binding Protein 4 · the same entry in another collection · chain A against A, TM-score 1.00
P04117 · AlphaFold monomer V2.0 prediction for fatty acid-binding protein, adipocyte (P04117) · 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 P04117
Elsewhere: RCSB PDB 2QM9 · PDBe 2QM9 · UniProt P04117

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