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Complex structure of fxr ligand-binding domain with a tetrahydroazepinoindole compound

Analyse Complex structure of fxr ligand-binding domain with a tetrahydroazepinoindole… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3L1B
Type: protein
Length: 216 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Farnesoid X receptor
UniProt: B7ZM06
Ligands: 635
Pockets: 3 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 76% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Farnesoid X receptor	protein	216	76% helix, 0% strand	B7ZM06

Ligands and binding sites

635 · 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate · ligand · chains A

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

Pockets

3 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	317	0.72	0.84	34	635
2	118	0.41	0.76	18	empty
3	56	0.31	0.76	14	empty

Compared structures

3L1B · Complex Structure of FXR Ligand-binding domain with a tetrahydroazepinoindole compound · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt B7ZM06
Elsewhere: RCSB PDB 3L1B · PDBe 3L1B · UniProt B7ZM06

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