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Biological Magnetic Resonance Data Bank


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BMRB Entry 17838

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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/BMR17838
MolProbity Validation Chart

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Title: Solution structure of C2B with IP6   PubMed: 22475172

Deposition date: 2011-08-08 Original release date: 2012-04-30

Authors: Joung, Meng-je; Mohan, Sepuru; Yu, Chin

Citation: Joung, Meng-Je; Mohan, Sepuru; Yu, Chin. "Molecular level interaction of inositol hexaphosphate with the C2B domain of human synaptotagmin I."  Biochemistry 51, 3675-3683 (2012).

Assembly members:
entity_1, polymer, 152 residues, 17224.221 Da.
IHP, non-polymer, 660.035 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):
entity_1: QEKLGDICFSLRYVPTAGKL TVVILEAKNLKKMDVGGLSD PYVKIHLMQNGKRLKKKKTT IKKNTLNPYYNESFSFEVPF EQIQKVQVVVTVLDYDKIGK NDAIGKVFVGYNSTGAELRH WSDMLANPRRPIAQWHTLQV EEEVDAMLAVKK

Data sets:
Data typeCount
13C chemical shifts598
15N chemical shifts142
1H chemical shifts1101

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1C2B domain1
2IHP2

Entities:

Entity 1, C2B domain 152 residues - 17224.221 Da.

1   GLNGLULYSLEUGLYASPILECYSPHESER
2   LEUARGTYRVALPROTHRALAGLYLYSLEU
3   THRVALVALILELEUGLUALALYSASNLEU
4   LYSLYSMETASPVALGLYGLYLEUSERASP
5   PROTYRVALLYSILEHISLEUMETGLNASN
6   GLYLYSARGLEULYSLYSLYSLYSTHRTHR
7   ILELYSLYSASNTHRLEUASNPROTYRTYR
8   ASNGLUSERPHESERPHEGLUVALPROPHE
9   GLUGLNILEGLNLYSVALGLNVALVALVAL
10   THRVALLEUASPTYRASPLYSILEGLYLYS
11   ASNASPALAILEGLYLYSVALPHEVALGLY
12   TYRASNSERTHRGLYALAGLULEUARGHIS
13   TRPSERASPMETLEUALAASNPROARGARG
14   PROILEALAGLNTRPHISTHRLEUGLNVAL
15   GLUGLUGLUVALASPALAMETLEUALAVAL
16   LYSLYS

Entity 2, IHP - C6 H18 O24 P6 - 660.035 Da.

1   IHP

Samples:

sample_1: C2B domain, [U-100% 13C; U-100% 15N], 1.0 mM; IHP 1.1 mM; sodium chloride 150 mM; MES 20 mM; DTT 2 mM; Calcium Chloride 2 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.15 M; pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1

Software:

ARIA v1.2, Linge, O, . - structure solution

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

VNMRJ, Varian - collection, processing

NMR spectrometers:

  • Varian varian 700 MHz

Related Database Links:

PDB
GB ABA86948 ELW70523 EPY85161 ETE67808 KFO26676
REF XP_005955385 XP_007441326 XP_008933885 XP_009505833 XP_009699931

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