6TX6: Human FKBP51 FK1 domain A19T mutant

Crystal structure of human FKBP51 FK1 domain A19T mutant in complex with nicotinamide. Determined by X-ray diffraction at 0.98 Å resolution. Released 27 May 2020.

Method: X-ray diffraction
Resolution: 0.98 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,387
Mol. weight: 14.35 kDa
Ligands: NCA
Released: 27 May 2020

Explore 6TX6 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6TX6 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	47-48	2
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	88-94	7
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

>6TX6_1 Peptidyl-prolyl cis-trans isomerase FKBP5 (chains A)
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHD
RNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEI
ELLDFKGE

Ligands and cofactors

ID	Name	Formula	Copies
NCA	Nicotinamide	C6 H6 N2 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
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…
4JFM 1.02 Å, Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by…

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