8CHQ: The FK1 domain of FKBP51

The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one. Determined by X-ray diffraction at 1.01 Å resolution. Released 6 Sept 2023.

Method: X-ray diffraction
Resolution: 1.01 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,227
Mol. weight: 14.5 kDa
Ligands: UMR
Released: 6 Sept 2023

Explore 8CHQ in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8CHQ contains 6 α-helices and 9 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 6 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	4-11	8
α-helix	12	1
β-strand	13-14	2	1
β-strand	23-29	7	1
β-strand	42-51	10	1
β-strand	56-59	4	1
α-helix	61-63	3
β-strand	67-70	4	1
α-helix	78-84	7
α-helix	87-88	2
β-strand	92-97	6	1
α-helix	99-101	3
β-strand	108	1	2
β-strand	112	1	2
β-strand	118-128	11	1

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Peptidyl-prolyl cis-trans isomerase FKBP5	A	protein	128	Homo sapiens	Q13451 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8CHQ_1 Peptidyl-prolyl cis-trans isomerase FKBP5 (chains A)
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHD
RNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEI
ELLDFKGE

Ligands and cofactors

ID	Name	Formula	Copies
UMR	(1S,5S,6R)-10-[S-[3,5-bis(chloranyl)phenyl]-N-methyl-sulfonimidoyl]-5-ethenyl-3…	C23 H26 Cl2 N4 O2 S	1

Primary citation

Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues. Purder, P.L., Meyners, C., Sugiarto, W.O. et al. JACS Au (2023) 3:2478-2486. DOI 10.1021/jacsau.3c00241 · PubMed

Other PDB entries of the same protein (UniProt Q13451 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7AOT 0.85 Å, The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphe…
7APW 0.89 Å, The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(…
8R5K 0.89 Å, The Fk1 domain of FKBP51 in complex with Antascomicine B
7APS 0.94 Å, The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfo…
3O5Q 0.96 Å, Fk1 domain mutant A19T of FKBP51, crystal form IV, in presence of DMSO
6TX6 0.98 Å, Crystal structure of human FKBP51 FK1 domain A19T mutant in complex with nicotinamide
8CHN 0.99 Å, The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimi…
3O5P 1.0 Å, Fk1 domain mutant A19T of FKBP51, crystal form IV
4DRQ 1.0 Å, Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and…
5OBK 1.0 Å, The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(…
8CHP 1.0 Å, The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfinyl)…
4JFM 1.02 Å, Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by…

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