BMRB Entry 53422

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53422

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry

Title:
Assignment of methyl group resonances of Fab fragment from ipilimumab
Deposition date:
2025-11-06
Original release date:
2025-11-14
Authors:
Henot, Faustine; Vibert, Beatrice; Boisbouvier, Jerome; Frances, Oriane
Citation:

Citation: Henot, Faustine; Vibert, Beatrice; Giraud, Arthur; Dbira, Sarra; Imbert, Lionel; Favier, Adrien; Guntert, Peter; Clavier, Severine; Crublet, Elodie; Doyen, Camille; Boisbouvier, Jerome; Frances, Oriane. "A fast and efficient strategy for the NMR assignment of Fab methyl groups"  J. Biomol. NMR ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 249 residues, Formula weight is not available
entity_2, polymer, 217 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source:   Production method: cell free synthesis   Host organism: Escherichia coli   Vector: pIVEX 2.4d

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MSGSHHHHHHSSGIEGRGRE NLYFQGQVQLVESGGGVVQP GRSLRLSCAASGFTFSSYTM HWVRQAPGKGLEWVTFISYD GNNKYYADSVKGRFTISRDN SKNTLYLQMNSLRAEDTAIY YCARTGWLGPFDYWGQGTLV TVSSASTKGPSVFPLAPSSK STSGGTAALGCLVKDYFPEP VTVSWNSGALTSGVHTFPAV LQSSGLYSLSSVVTVPSSSL GTQTYICNVNHKPSNTKVDK KVEPKSCDK
entity_2: MGEIVLTQSPGTLSLSPGER ATLSCRASQSVGSSYLAWYQ QKPGQAPRLLIYGAFSRATG IPDRFSGSGSGTDFTLTISR LEPEDFAVYYCQQYGSSPWT FGQGTKVEIKRTVAAPSVFI FPPSDEQLKSGTASVVCLLN NFYPREAKVQWKVDNALQSG NSQESVTEQDSKDSTYSLSS TLTLSKADYEKHKVYACEVT HQGLSSPVTKSFNRGEC

Data sets:
Data typeCount
13C chemical shifts134
1H chemical shifts402

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1HC1
2LC2

Entities:

Entity 1, HC 249 residues - Formula weight is not available

1   METSERGLYSERHISHISHISHISHISHIS
2   SERSERGLYILEGLUGLYARGGLYARGGLU
3   ASNLEUTYRPHEGLNGLYGLNVALGLNLEU
4   VALGLUSERGLYGLYGLYVALVALGLNPRO
5   GLYARGSERLEUARGLEUSERCYSALAALA
6   SERGLYPHETHRPHESERSERTYRTHRMET
7   HISTRPVALARGGLNALAPROGLYLYSGLY
8   LEUGLUTRPVALTHRPHEILESERTYRASP
9   GLYASNASNLYSTYRTYRALAASPSERVAL
10   LYSGLYARGPHETHRILESERARGASPASN
11   SERLYSASNTHRLEUTYRLEUGLNMETASN
12   SERLEUARGALAGLUASPTHRALAILETYR
13   TYRCYSALAARGTHRGLYTRPLEUGLYPRO
14   PHEASPTYRTRPGLYGLNGLYTHRLEUVAL
15   THRVALSERSERALASERTHRLYSGLYPRO
16   SERVALPHEPROLEUALAPROSERSERLYS
17   SERTHRSERGLYGLYTHRALAALALEUGLY
18   CYSLEUVALLYSASPTYRPHEPROGLUPRO
19   VALTHRVALSERTRPASNSERGLYALALEU
20   THRSERGLYVALHISTHRPHEPROALAVAL
21   LEUGLNSERSERGLYLEUTYRSERLEUSER
22   SERVALVALTHRVALPROSERSERSERLEU
23   GLYTHRGLNTHRTYRILECYSASNVALASN
24   HISLYSPROSERASNTHRLYSVALASPLYS
25   LYSVALGLUPROLYSSERCYSASPLYS

Entity 2, LC 217 residues - Formula weight is not available

1   METGLYGLUILEVALLEUTHRGLNSERPRO
2   GLYTHRLEUSERLEUSERPROGLYGLUARG
3   ALATHRLEUSERCYSARGALASERGLNSER
4   VALGLYSERSERTYRLEUALATRPTYRGLN
5   GLNLYSPROGLYGLNALAPROARGLEULEU
6   ILETYRGLYALAPHESERARGALATHRGLY
7   ILEPROASPARGPHESERGLYSERGLYSER
8   GLYTHRASPPHETHRLEUTHRILESERARG
9   LEUGLUPROGLUASPPHEALAVALTYRTYR
10   CYSGLNGLNTYRGLYSERSERPROTRPTHR
11   PHEGLYGLNGLYTHRLYSVALGLUILELYS
12   ARGTHRVALALAALAPROSERVALPHEILE
13   PHEPROPROSERASPGLUGLNLEULYSSER
14   GLYTHRALASERVALVALCYSLEULEUASN
15   ASNPHETYRPROARGGLUALALYSVALGLN
16   TRPLYSVALASPASNALALEUGLNSERGLY
17   ASNSERGLNGLUSERVALTHRGLUGLNASP
18   SERLYSASPSERTHRTYRSERLEUSERSER
19   THRLEUTHRLEUSERLYSALAASPTYRGLU
20   LYSHISLYSVALTYRALACYSGLUVALTHR
21   HISGLNGLYLEUSERSERPROVALTHRLYS
22   SERPHEASNARGGLYGLUCYS

Samples:

sample_1: Fab fragment from ipilimumab, [Met, Ala: 13CH3], 22 uM; MES 50 mM; NaCl 150 mM

sample_2: Fab fragment from ipilimumab, [Met, Ile-d1, Thr: 13CH3], 20 uM; MES 50 mM; NaCl 150 mM

sample_3: Fab fragment from ipilimumab, [Met, Val-pro-R, Val-pro-S: 13CH3], 57 uM; MES 50 mM; NaCl 150 mM

sample_4: Fab fragment from ipilimumab, [Met, Ile-d1, Val-pro-S: 13CH3], 30 uM; MES 50 mM; NaCl 150 mM

sample_5: Fab fragment from ipilimumab, [Met, Leu-pro-R: 13CH3], 128 uM; MES 50 mM; NaCl 150 mM

sample_6: Fab fragment from ipilimumab, [Met, Leu-pro-R, Leu-pro-S: 13CH3], 110 uM; MES 50 mM; NaCl 150 mM

sample_conditions_1: ionic strength: 0.125 M; pH: 6.9; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HMQCsample_1isotropicsample_conditions_1
2D 1H-13C HMQCsample_2isotropicsample_conditions_1
2D 1H-13C HMQCsample_3isotropicsample_conditions_1
2D 1H-13C HMQCsample_4isotropicsample_conditions_1
2D 1H-13C HMQCsample_5isotropicsample_conditions_1
2D 1H-13C HMQCsample_6isotropicsample_conditions_1

Software:

CcpNMR - data analysis, peak picking

TOPSPIN - collection, processing

NMRPipe - processing

Chimera - data analysis

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker AVANCE NEO 700 MHz
  • Bruker AVANCE NEO 850 MHz
  • Bruker AVANCE NEO 950 MHz
  • Bruker AVANCE NEO 800 MHz