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Biological Magnetic Resonance Data Bank


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BMRB Entry 34384

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34384

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Title: C-SH2 domain of SHP-2 in complex with phospho-ITSM of PD-1

Deposition date: 2019-03-25 Original release date: 2020-01-31

Authors: Marasco, M.

Citation: Marasco, M.. "C-SH2 domain of human SHP2 in complex with phospho-ITSM of PD-1"  . ., .-..

Assembly members:
entity_1, polymer, 119 residues, 13301.950 Da.
entity_2, polymer, 11 residues, 1377.387 Da.

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: GPMADPTSERWFHGHLSGKE AEKLLTEKGKHGSFLVRESQ SHPGDFVLSVRTGDDKGESN DGKSKVTHVMIRCQELKYDV GGGERFDSLTDLVEHYKKNP MVETLGTVLQLKQPLNTTR
entity_2: EQTEXATIVFP

Data sets:
Data typeCount
13C chemical shifts514
15N chemical shifts125
1H chemical shifts906

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 119 residues - 13301.950 Da.

1   GLYPROMETALAASPPROTHRSERGLUARG
2   TRPPHEHISGLYHISLEUSERGLYLYSGLU
3   ALAGLULYSLEULEUTHRGLULYSGLYLYS
4   HISGLYSERPHELEUVALARGGLUSERGLN
5   SERHISPROGLYASPPHEVALLEUSERVAL
6   ARGTHRGLYASPASPLYSGLYGLUSERASN
7   ASPGLYLYSSERLYSVALTHRHISVALMET
8   ILEARGCYSGLNGLULEULYSTYRASPVAL
9   GLYGLYGLYGLUARGPHEASPSERLEUTHR
10   ASPLEUVALGLUHISTYRLYSLYSASNPRO
11   METVALGLUTHRLEUGLYTHRVALLEUGLN
12   LEULYSGLNPROLEUASNTHRTHRARG

Entity 2, entity_2 11 residues - 1377.387 Da.

1   GLUGLNTHRGLUPTRALATHRILEVALPHE
2   PRO

Samples:

sample_1: C-SH2 domain of SHP-2, [U-13C; U-15N], 800 uM; ITSM 1000 uM; NaCl 150 mM; MES (2-(N-morpholino)ethanesulfonic acid) 10 mM; TCEP (tris(2-carboxyethyl)phosphine) 3 mM

sample_2: C-SH2 domain of SHP-2, [U-13C; U-15N], 800 uM; ITSM 640 uM; NaCl 150 mM; MES (2-(N-morpholino)ethanesulfonic acid) 10 mM; TCEP (tris(2-carboxyethyl)phosphine) 3 mM

sample_conditions_1: ionic strength: 150 mM; pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D NOESY-13C HSQCsample_1isotropicsample_conditions_1
3D 13C/15N-filtered NOESY-13C HSQCsample_1isotropicsample_conditions_1
2D 13C/15N-filtered 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 13C/15N-filtered 1H-1H TOCSYsample_2isotropicsample_conditions_1
3D NOESY-15N HSQCsample_1isotropicsample_conditions_1

Software:

TopSpin, Bruker Biospin - collection

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

ARIA, Linge, O'Donoghue and Nilges - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

  • Bruker AVANCE III HD 850 MHz
  • Bruker AVANCE III HD 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts