MolNFT v1 · #74020 · protein

Crystal structure of human fxr in complex with 2-(4-chlorophenyl)-1- [(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole- 6-carboxylic acid

3OKH · Bile acid receptor: “Crystal structure of human fxr in complex with 2-(4-chlorophenyl)-1…”. X-ray diffraction, 1 ligand (OKH), 3 pockets (best druggability 0.79). MolNFT v1 #74020 on GenesisL1: 3D structure, binding sites and…

PDB: 3OKH
Type: protein
Length: 237 residues
Chains: 2
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: OKH
Pockets: 3 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bile acid receptor	protein	227	71% helix, 0% strand	Q96RI1
B	Peptide of nuclear receptor coactivator 1	protein	10	80% helix, 0% strand	Q15788

Ligands and binding sites

OKH · 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid · ligand · 2 copies · 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	420	0.79	0.87	36	OKH
2	122	0.41	0.76	24	empty
3	58	0.29	0.75	14	empty

Interfaces

1 interface between chains.

A–B · 586 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

3OKH · 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 0.96

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 3OKH · PDBe 3OKH · UniProt Q96RI1 · UniProt Q15788

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