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BMRB Entry 18099

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18099
MolProbity Validation Chart

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Title: Solution structure of Ca2+-CIB1 in complex with the cytoplasmic domain of the integrin aIIb subunit   PubMed: 22283712

Deposition date: 2011-11-22 Original release date: 2012-02-01

Authors: Huang, Hao; Vogel, Hans

Citation: Huang, Hao; Vogel, Hans. "Structural basis for the activation of platelet integrin IIb3 by calcium- and integrin-binding protein 1."  J. Am. Chem. Soc. 134, 3864-3872 (2012).

Assembly members:
CIB1, polymer, 214 residues, 21093.814 Da.
CA, non-polymer, 40.078 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

Entity Sequences (FASTA):
CIB1: MGHHHHHHHHHHSSGHIDDD DKHMGGSGSRLSKELLAEYQ DLTFLTKQEILLAHRRFCEL LPQEQRSVESSLRAQVPFEQ ILSLPELKANPFKERICRVF STSPAKDSLSFEDFLDLLSV FSDTATPDIKSHYAFRIFDF DDDGTLNREDLSRLVNCLTG EGEDTRLSASEMKQLIDNIL EESDIDRDGTINLSEFQHVI SRSPDFASSFKIVL

Data sets:
Data typeCount
13C chemical shifts591
15N chemical shifts159
1H chemical shifts369

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1CIB11
2CALCIUM ION_12
3CALCIUM ION_22

Entities:

Entity 1, CIB1 214 residues - 21093.814 Da.

1   METGLYHISHISHISHISHISHISHISHIS
2   HISHISSERSERGLYHISILEASPASPASP
3   ASPLYSHISMETGLYGLYSERGLYSERARG
4   LEUSERLYSGLULEULEUALAGLUTYRGLN
5   ASPLEUTHRPHELEUTHRLYSGLNGLUILE
6   LEULEUALAHISARGARGPHECYSGLULEU
7   LEUPROGLNGLUGLNARGSERVALGLUSER
8   SERLEUARGALAGLNVALPROPHEGLUGLN
9   ILELEUSERLEUPROGLULEULYSALAASN
10   PROPHELYSGLUARGILECYSARGVALPHE
11   SERTHRSERPROALALYSASPSERLEUSER
12   PHEGLUASPPHELEUASPLEULEUSERVAL
13   PHESERASPTHRALATHRPROASPILELYS
14   SERHISTYRALAPHEARGILEPHEASPPHE
15   ASPASPASPGLYTHRLEUASNARGGLUASP
16   LEUSERARGLEUVALASNCYSLEUTHRGLY
17   GLUGLYGLUASPTHRARGLEUSERALASER
18   GLUMETLYSGLNLEUILEASPASNILELEU
19   GLUGLUSERASPILEASPARGASPGLYTHR
20   ILEASNLEUSERGLUPHEGLNHISVALILE
21   SERARGSERPROASPPHEALASERSERPHE
22   LYSILEVALLEU

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1   CA

Samples:

backboneAssignment: CIB1, [U-13C; U-15N; U-2H], 0.5 mM; DTT, [U-2H], 5 mM; CALCIUM ION 2 mM; sodium chloride 100 mM; HEPES 50 mM; aIIb peptide 0.6 mM; H2O 90%; D2O 10%

MethylAssignment: CIB1, [U-13C; U-2H], I/L/V methyl [1H,13C], 0.5 mM; DTT, [U-2H], 5 mM; CALCIUM ION 2 mM; sodium chloride 100 mM; HEPES 50 mM; aIIb peptide 0.6 mM; D2O 100%

MethylSteroAssignment: CIB1, [U-10% 13C], 0.5 mM; DTT, [U-2H], 5 mM; CALCIUM ION 2 mM; sodium chloride 100 mM; HEPES 50 mM; aIIb peptide 0.6 mM; D2O 100%

methylCrossSat: CIB1, [U-2H], I/L/V methyl [1H,13C], 0.5 mM; DTT, [U-2H], 5 mM; CALCIUM ION 2 mM; sodium chloride 100 mM; HEPES 50 mM; aIIb peptide 0.6 mM; D2O 100%

backboneRDC_pf1: CIB1, [U-13C; U-15N; U-2H], 0.5 mM; DTT, [U-2H], 5 mM; CALCIUM ION 2 mM; sodium chloride 100 mM; HEPES 50 mM; aIIb peptide 0.6 mM; pf1 phage 14 mg/mL; H2O 90%; D2O 10%

backboneRDC_PEG: CIB1, [U-13C; U-15N; U-2H], 0.5 mM; DTT, [U-2H], 5 mM; CALCIUM ION 2 mM; sodium chloride 100 mM; HEPES 50 mM; aIIb peptide 0.6 mM; C12E5/glycerol (0.96/1) 5%; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.2 M; pH: 7.5; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
3D HNCACBbackboneAssignmentisotropicsample_conditions_1
3D HNCObackboneAssignmentisotropicsample_conditions_1
3D HCACObackboneAssignmentisotropicsample_conditions_1
3D HN(COCA)CBbackboneAssignmentisotropicsample_conditions_1
3D HNCO type RDCbackboneRDC_pf1anisotropicsample_conditions_1
2D 1H-15N HSQC IPAPbackboneRDC_pf1anisotropicsample_conditions_1
3D HCCH-TOCSYMethylAssignmentisotropicsample_conditions_1
2D 1H-13C HSQCMethylSteroAssignmentisotropicsample_conditions_1
3D HNCO type RDCbackboneRDC_PEGanisotropicsample_conditions_1

Software:

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

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 500 MHz

Related Database Links:

BMRB 17328 17329
PDB
DBJ BAA36281 BAG70090 BAG70220 BAG72967
EMBL CAG33236
GB AAB39758 AAB53387 AAC51106 AAH00846 ABM82122
REF NP_006375 XP_001096008 XP_003268547 XP_003807774 XP_003901434
SP Q99828

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