BMRB Entry 51378

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51378

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Title:
N-terminal domain of human HSP90 alpha1 form in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide
Deposition date:
2022-03-22
Original release date:
2022-07-12
Authors:
Henot, Faustine; Crublet, Elodie; Frech, Matthias; Boisbouvier, Jerome
Citation:

Citation: Henot, Faustine; Crublet, Elodie; Frech, Matthias; Boisbouvier, Jerome. "NMR assignment of human HSP90 N-terminal domain bound to a long residence time resorcinol ligand"  Biomol. NMR Assignments 16, 257-266 (2022).
PubMed: 35701717

Assembly members:

Assembly members:
entity_1, polymer, 236 residues, Formula weight is not available
entity_6FJ, non-polymer, 424.382 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-28

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FENLYFQGDQPMEEEEVETF AFQAEIAQLMSLIINTFYSN KEIFLRELISNSSDALDKIR YESLTDPSKLDSGKELHINL IPNKQDRTLTIVDTGIGMTK ADLINNLGTIAKSGTKAFME ALQAGADISMIGQFGVGFYS AYLVAEKVTVITKHNDDEQY AWESSAGGSFTVRTDTGEPM GRGTKVILHLKEDQTEYLEE RRIKEIVKKHSQFIGYPITL FVEKERDKEVSDDEAE

Data sets:
Data typeCount
13C chemical shifts673
15N chemical shifts200
1H chemical shifts460

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1N-terminal domain of human HSP90 alpha form1
2long residence time resorcinol inhibitor2

Entities:

Entity 1, N-terminal domain of human HSP90 alpha form 236 residues - Formula weight is not available

1   PHEGLUASNLEUTYRPHEGLNGLYASPGLN
2   PROMETGLUGLUGLUGLUVALGLUTHRPHE
3   ALAPHEGLNALAGLUILEALAGLNLEUMET
4   SERLEUILEILEASNTHRPHETYRSERASN
5   LYSGLUILEPHELEUARGGLULEUILESER
6   ASNSERSERASPALALEUASPLYSILEARG
7   TYRGLUSERLEUTHRASPPROSERLYSLEU
8   ASPSERGLYLYSGLULEUHISILEASNLEU
9   ILEPROASNLYSGLNASPARGTHRLEUTHR
10   ILEVALASPTHRGLYILEGLYMETTHRLYS
11   ALAASPLEUILEASNASNLEUGLYTHRILE
12   ALALYSSERGLYTHRLYSALAPHEMETGLU
13   ALALEUGLNALAGLYALAASPILESERMET
14   ILEGLYGLNPHEGLYVALGLYPHETYRSER
15   ALATYRLEUVALALAGLULYSVALTHRVAL
16   ILETHRLYSHISASNASPASPGLUGLNTYR
17   ALATRPGLUSERSERALAGLYGLYSERPHE
18   THRVALARGTHRASPTHRGLYGLUPROMET
19   GLYARGGLYTHRLYSVALILELEUHISLEU
20   LYSGLUASPGLNTHRGLUTYRLEUGLUGLU
21   ARGARGILELYSGLUILEVALLYSLYSHIS
22   SERGLNPHEILEGLYTYRPROILETHRLEU
23   PHEVALGLULYSGLUARGASPLYSGLUVAL
24   SERASPASPGLUALAGLU

Entity 2, long residence time resorcinol inhibitor - C21 H17 F N4 O5 - 424.382 Da.

1   6FJ

Samples:

sample_1: N-terminal domain of human HSP90-alpha, [U-100% 13C; U-100% 15N; U-80% 2H], 0.5 mM; HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 1.3 mM

sample_2: HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 1.3 mM; N-terminal domain of human HSP90-alpha, U-[2H,15N,12C], Ala-[13C1H3]b, Met-[13C1H3]e, Leu/Val-[13C1H3]pro-S, Ile-[13C1H3]d1, Thr-[13C1H3]g, 0.5 mM

sample_3: HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 0.63 mM; N-terminal domain of human HSP90-alpha, U-[2H, 15N, 13C], Ile-[2,3,4,4-2H4; 1,2,3,4-13C4; [13C1H3]d1/ [12C2H3]g2], Leu-[2,3,3,4-2H4; 1,2,3,4-13C4; [13C1H3]pro-S/[12C2H3]pro-R], Val-[2,3-2H2; 1,2,3-13C3; [13C1H3]pro-S/[12C2H3]pro-R] , 0.25 mM

sample_4: HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 0.43-1.03 mM; N-terminal domain of human HSP90-alpha, U-[2H, 15N, 12C], Ala-[13C1H3]b, 0.17-0.41 mM

sample_5: HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 0.18-0.45 mM; N-terminal domain of human HSP90-alpha, U-[2H, 15N, 12C], Met-[13C1H3]e, 0.07-0.18 mM

sample_6: HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 0.3-0.9 mM; N-terminal domain of human HSP90-alpha, U-[2H, 15N, 12C], Thr-[13C1H3]g, 0.12-0.36 mM

sample_7: HEPES 20 mM; sodium chloride 150 mM; TCEP 1 mM; long residence time resorcinol inhibitor 0.1-0.28 mM; N-terminal domain of human HSP90-alpha, U-[2H, 15N, 12C], Ile-[13C1H3]d1, 0.04-0.11 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7.5; pressure: 1 atm; temperature: 308 K

sample_conditions_2: ionic strength: 0.15 M; pH*: 7.8; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HN(CA)CBsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
2D 1H-13C HMQCsample_2isotropicsample_conditions_2
3D CCH HMQC-NOESY-HMQCsample_2isotropicsample_conditions_2
3D HCCsample_3isotropicsample_conditions_2
3D HC(C)Csample_3isotropicsample_conditions_2
3D HC(CC)Csample_3isotropicsample_conditions_2
2D 1H-13C HMQCsample_4isotropicsample_conditions_2
2D 1H-13C HMQCsample_5isotropicsample_conditions_2
2D 1H-13C HMQCsample_6isotropicsample_conditions_2
2D 1H-13C HMQCsample_7isotropicsample_conditions_2

Software:

TOPSPIN v3.5 - collection

NMRPipe - processing

CcpNMR v2 and 3 - data analysis

MAGIC - Methyl assignment

NMR spectrometers:

  • Bruker AVANCE III 950 MHz
  • Bruker AVANCE III 850 MHz
  • Bruker AVANCE III 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks