MolNFT v1 · #61143 · protein

Fxr with SRC1 and GSK8062

3DCU · Bile acid receptor: “Fxr with SRC1 and GSK8062”. X-ray diffraction, 1 ligand (O62), 2 pockets (best druggability 0.85). MolNFT v1 #61143 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3DCU
Type: protein
Length: 240 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bile acid receptor; Nuclear receptor coactivator 1
EC: 2.3.1.48
UniProt: Q96RI1, Q15788
Ligands: O62
Pockets: 2 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bile acid receptor	protein	229	75% helix, 0% strand	Q96RI1
B	Nuclear receptor coactivator 1 (EC 2.3.1.48)	protein	11	73% helix, 0% strand	Q15788

Ligands and binding sites

O62 · 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	480	0.85	0.91	48	O62
2	171	0.45	0.75	23	empty

Interfaces

1 interface between chains.

A–B · 447 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

3DCU · FXR with SRC1 and GSK8062 · the same entry in another collection · chain A against A, TM-score 1.00
Q96RI1 · AlphaFold monomer V2.0 prediction for bile acid receptor (Q96RI1) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 Q96RI1
Every structure of UniProt Q15788
Elsewhere: RCSB PDB 3DCU · PDBe 3DCU · UniProt Q96RI1 · UniProt Q15788

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