MolNFT v1 · #74021 · protein

Crystal structure of human fxr in complex with (2S)-2-[2-(4- chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide

3OKI · Bile acid receptor: “Crystal structure of human fxr in complex with (2S)-2-[2-(4…”. X-ray diffraction, 1 ligand (OKI), 5 pockets (best druggability 0.85). MolNFT v1 #74021 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3OKI
Type: protein
Length: 482 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bile acid receptor; Peptide of nuclear receptor coactivator 1
UniProt: Q96RI1, Q15788
Ligands: OKI
Pockets: 5 · best druggability 0.85

Structure

x-ray diffraction · 3 distinct chains · 70% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Bile acid receptor	protein	230	71% helix, 0% strand	Q96RI1
B	Peptide of nuclear receptor coactivator 1	protein	12	50% helix, 0% strand	Q15788
D	Peptide of nuclear receptor coactivator 1	protein	10	70% helix, 0% strand	Q15788

Ligands and binding sites

OKI · (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide · ligand · 2 copies · chains A, C

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

Pockets

5 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	358	0.85	0.94	39	OKI
2	582	0.81	0.86	63	OKI
3	120	0.40	0.76	20	empty
4	110	0.38	0.75	19	empty
5	57	0.29	0.75	13	empty

Interfaces

3 interfaces between chains.

A–B · 603 Å² buried · 6 hydrogen bonds · protein-protein
C–D · 598 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 186 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

3OKI · Crystal structure of human FXR in complex with… · 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 0.93

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 3OKI · PDBe 3OKI · UniProt Q96RI1 · UniProt Q15788

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