5UCI: Hsp90b N-terminal domain with inhibitors

Hsp90b N-terminal domain with inhibitors. Determined by X-ray diffraction at 2.7 Å resolution. Released 3 Jan 2018.

Method: X-ray diffraction
Resolution: 2.7 Å
Organism: Homo sapiens
Chains: 4
Atoms: 6,933
Mol. weight: 100.14 kDa
Ligands: 874
Released: 3 Jan 2018

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

Secondary structure: helices and β-sheets

5UCI contains 43 α-helices and 33 β-strands across 4 chains. 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, 9 β-strands

Element	Residues	Length	Sheet
β-strand	3-4	2	1
β-strand	12-16	5	2
α-helix	17-18	2
α-helix	19-30	12
α-helix	38-60	23
α-helix	62-65	4
β-strand	73-78	6	2
β-strand	83-88	6	2
α-helix	95-103	9
α-helix	107-118	12
α-helix	123-129	7
α-helix	132-138	7
β-strand	140-148	9	2
β-strand	154-159	6	2
β-strand	164-169	6	2
β-strand	178-185	8	2
α-helix	187-193	7
α-helix	195-205	11
β-strand	213-215	3	2

Chain B: 11 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	12-16	5	1
α-helix	17-18	2
α-helix	19-30	12
α-helix	36-38	3
α-helix	39-60	22
α-helix	62-65	4
β-strand	73-78	6	1
β-strand	83-88	6	1
α-helix	95-103	9
α-helix	107-118	12
α-helix	123-129	7
α-helix	132-138	7
β-strand	140-148	9	1
β-strand	155-159	5	1
β-strand	164-169	6	1
β-strand	178-185	8	1
α-helix	187-193	7
α-helix	195-205	11
β-strand	213-216	4	1

Chain C: 11 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	12-16	5	3
α-helix	17-18	2
α-helix	19-30	12
α-helix	38-60	23
α-helix	62-65	4
β-strand	73-78	6	3
β-strand	83-88	6	3
α-helix	95-100	6
α-helix	101-105	5
α-helix	107-118	12
α-helix	123-129	7
α-helix	132-138	7
β-strand	140-148	9	3
β-strand	155-159	5	3
β-strand	164-169	6	3
β-strand	178-185	8	3
α-helix	187-193	7
α-helix	195-205	11
β-strand	213-215	3	3

Chain D: 11 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	12-16	5	4
α-helix	17-18	2
α-helix	19-29	11
α-helix	38-60	23
α-helix	62-65	4
β-strand	73-78	6	4
β-strand	83-88	6	4
α-helix	95-103	9
α-helix	107-118	12
α-helix	123-129	7
α-helix	132-138	7
β-strand	140-148	9	4
β-strand	154-159	6	4
β-strand	164-169	6	4
α-helix	174-175	2
β-strand	178-185	8	4
α-helix	187-193	7
α-helix	195-205	11
β-strand	213-215	3	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Heat shock protein HSP 90-beta	A, B, C, D	protein	220	Homo sapiens	P08238 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>5UCI_1 Heat shock protein HSP 90-beta (chains A, B, C, D)
GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYES
LTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQ
AGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRG
TKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLE

Ligands and cofactors

ID	Name	Formula	Copies
874	(2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone	C19 H21 N O4	4

Water and common crystallization additives (GOL, DMS) are not listed.

Primary citation

Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor. Khandelwal, A., Kent, C.N., Balch, M. et al. Nat Commun (2018) 9:425-425. DOI 10.1038/s41467-017-02013-1 · PubMed

Other PDB entries of the same protein (UniProt P08238 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9D9I 1.5 Å, Human Hsp90b nucleotide binding domain in complex with BRI2312
6N8Y 1.55 Å, Hsp90-beta bound to PU-11-trans
5UCJ 1.69 Å, Hsp90b N-terminal domain with inhibitors
7ULJ 1.82 Å, Hsp90b N-terminal domain in complex with 42C
9D9H 1.96 Å, Human Hsp90b nucleotide binding domain in complex with BRI2311
5UC4 2.05 Å, Hsp90b N-terminal domain with inhibitors
3FWV 2.2 Å, Crystal Structure of a Redesigned TPR Protein, T-MOD(VMY), in Complex with MEEVF Peptide
3NMQ 2.2 Å, Hsp90b N-terminal domain in complex with EC44, a pyrrolo-pyrimidine methoxypyridine…
3PRY 2.28 Å, Crystal structure of the middle domain of human HSP90-beta refined at 2.3 A resolution
1UYM 2.45 Å, Human Hsp90-beta with PU3 (9-Butyl-8(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine)
3UQ3 2.6 Å, TPR2AB-domain:pHSP90-complex of yeast Sti1
9W5I 2.63 Å, AGO maturation complex (AMC): AGO2-miRNA duplex in complex with Hsp90 beta and…

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