5J64: Hsp90-alpha N-domain

Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one. Determined by X-ray diffraction at 1.38 Å resolution. Released 6 Dec 2017.

Method: X-ray diffraction
Resolution: 1.38 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,013
Mol. weight: 25.94 kDa
Ligands: 6G7
Released: 6 Dec 2017

Explore 5J64 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5J64 contains 10 α-helices and 8 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: 10 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	18-21	4	1
α-helix	22-23	2
α-helix	24-35	12
α-helix	43-63	21
α-helix	67-70	4
β-strand	78-83	6	1
β-strand	88-93	6	1
α-helix	100-104	5
α-helix	111-123	13
α-helix	128-134	7
α-helix	137-143	7
β-strand	145-153	9	1
β-strand	160-164	5	1
β-strand	169-174	6	1
β-strand	183-190	8	1
α-helix	192-198	7
α-helix	200-210	11
β-strand	218-220	3	1

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Heat shock protein HSP 90-alpha	A	protein	228	Homo sapiens	P07900 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5J64_1 Heat shock protein HSP 90-alpha (chains A)
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPS
KLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADI
SMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVIL
HLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE

Ligands and cofactors

ID	Name	Formula	Copies
6G7	5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one	C14 H10 F N3 O3	1

Primary citation

Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Amaral, M., Kokh, D.B., Bomke, J. et al. Nat Commun (2017) 8:2276-2276. DOI 10.1038/s41467-017-02258-w · PubMed

Other PDB entries of the same protein (UniProt P07900 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6TN5 1.17 Å, Rapid optimisation of fragments and hits to lead compounds from screening of crude…
5J80 1.17 Å, Crystal Structure of Apo Hsp90-alpha N-domain L107A mutant
3T0H 1.2 Å, Structure insights into mechanisms of ATP hydrolysis and the activation of human Hsp90
5J2X 1.22 Å, Crystal Structure of Hsp90-alpha N-domain in complex with…
3T10 1.24 Å, HSP90 N-terminal domain bound to ACP
6TN4 1.27 Å, Rapid optimisation of fragments and hits to lead compounds from screening of crude…
3WHA 1.3 Å, Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor
5XRD 1.3 Å, Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7
2YK9 1.32 Å, Tricyclic series of Hsp90 inhibitors
5LRL 1.33 Å, Crystal structure of HSP90 in complex with A003492875
6GR5 1.34 Å, Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant…
3B28 1.35 Å, Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765

Browse structure collections

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