MolNFT v1 · #17427 · protein

Structural basis for 3-deoxy-cdca binding and activation of fxr

1OT7 · Bile acid receptor: “Structural basis for 3-deoxy-cdca binding and activation of fxr”. X-ray diffraction, 2 ligands (CHC, IU5), 6 pockets (best druggability 0.84). MolNFT v1 #17427 on GenesisL1: 3D structure, binding sites and…

PDB: 1OT7
Type: protein
Length: 494 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bile acid receptor; Dodecamer peptide fragment of rpgr-interacting protein 1
UniProt: Q62735
Ligands: CHC, IU5
Pockets: 6 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Bile acid receptor	protein	229	67% helix, 0% strand	Q62735
C, D, E	Dodecamer peptide fragment of rpgr-interacting protein 1	protein	12	58% helix, 0% strand	—

Ligands and binding sites

CHC · 6-ethyl-chenodeoxycholic acid · ligand · chains A
IU5 · Iso-ursodeoxycholic acid · ligand · chains 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, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	482	0.84	0.90	55	IU5
2	630	0.82	0.86	55	CHC
3	751	0.76	0.81	65	empty
4	341	0.63	0.79	36	empty
5	214	0.55	0.78	28	empty

Interfaces

5 interfaces between chains.

A–B · 925 Å² buried · 8 hydrogen bonds · protein-protein
B–D · 588 Å² buried · 8 hydrogen bonds · protein-protein
A–C · 549 Å² buried · 9 hydrogen bonds · protein-protein
B–E · 510 Å² buried · 1 hydrogen bond · protein-protein
D–E · 113 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

1OT7 · Structural Basis for 3-deoxy-CDCA Binding and Activation of FXR · the same entry in another collection · chain B against B, TM-score 1.00
Q62735 · AlphaFold monomer V2.0 prediction for bile acid receptor (Q62735) · a predicted model of the same protein · chain A against A, TM-score 0.92

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 Q62735
Elsewhere: RCSB PDB 1OT7 · PDBe 1OT7 · UniProt Q62735

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.