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The FK1 domain of FKBP51 in complex with the new synthetic ligand (S)- N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5- TRIMETHOXYPHENYL)ACETYL)PIPERIDINE-2-carboxamide

Analyse The FK1 domain of FKBP51 in complex with the new synthetic ligand (S)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5DIV
Type: protein
Length: 127 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Peptidyl-prolyl cis-trans isomerase FKBP5
EC: 5.2.1.8
UniProt: Q13451
Ligands: 5BH
Pockets: 1 · best druggability 0.54

Structure

x-ray diffraction · 1 distinct chain · 17% helix, 35% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Peptidyl-prolyl cis-trans isomerase FKBP5 (EC 5.2.1.8)	protein	127	17% helix, 35% strand	Q13451

Ligands and binding sites

5BH · (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	138	0.54	0.80	18	5BH

Compared structures

5DIV · The Fk1 domain of FKBP51 in complex with the new synthetic ligand… · the same entry in another collection · chain A against A, TM-score 1.00
Q13451 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP5 (Q13451) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 Q13451
Elsewhere: RCSB PDB 5DIV · PDBe 5DIV · UniProt Q13451

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