6TX4: Human FKBP51 FK1 domain A19T mutant

Crystal structure of human FKBP51 FK1 domain A19T mutant in complex with 2-pyridone. Determined by X-ray diffraction at 1.06 Å resolution. Released 27 May 2020.

Method: X-ray diffraction
Resolution: 1.06 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,359
Mol. weight: 14.3 kDa
Ligands: HRZ
Released: 27 May 2020

Explore 6TX4 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6TX4 contains 7 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: 7 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	14-21	8
α-helix	22	1
β-strand	23-24	2	1
β-strand	33-39	7	1
α-helix	45-48	4
β-strand	52-61	10	1
β-strand	66-69	4	1
α-helix	71-73	3
β-strand	77-80	4	1
α-helix	88-95	8
α-helix	97-98	2
β-strand	102-107	6	1
α-helix	109-111	3
β-strand	118	1	2
β-strand	122	1	2
β-strand	128-138	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

>6TX4_1 Peptidyl-prolyl cis-trans isomerase FKBP5 (chains A)
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHD
RNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEI
ELLDFKGE

Ligands and cofactors

ID	Name	Formula	Copies
HRZ	1~{H}-pyridin-2-one	C5 H5 N O	2

Water and common crystallization additives (NA, CL) are not listed.

Primary citation

Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51. Draxler, S.W., Bauer, M., Eickmeier, C. et al. J Med Chem (2020) 63:5856-5864. DOI 10.1021/acs.jmedchem.0c00120 · 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)…
8CHQ 1.01 Å, The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsu…

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