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Biological Magnetic Resonance Data Bank


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BMRB Entry 30061

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30061
MolProbity Validation Chart

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Title: Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin

Deposition date: 2016-04-05 Original release date: 2017-04-06

Authors: Stine, J.; Briknarova, K.

Citation: Stine, J.; Ahl, G.; Schlenker, C.; Rusnac, D.; Briknarova, K.. "Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin"  . ., .-..

Assembly members:
entity_1, polymer, 30 residues, 3210.421 Da.
entity_2, polymer, 89 residues, 10175.405 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: GSQTTAPDAPPDPTVDQVDD TSIVVRWSRP
entity_2: MRGSNAPQPSHISKYILRWR PKNSVGRWKEATIPGHLNSY TIKGLKPGVVYEGQLISIQQ YGHQEVTRFDFTTTSTSTPG SRSHHHHHH

Data sets:
Data typeCount
13C chemical shifts418
15N chemical shifts91
1H chemical shifts651

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 30 residues - 3210.421 Da.

1   GLYSERGLNTHRTHRALAPROASPALAPRO
2   PROASPPROTHRVALASPGLNVALASPASP
3   THRSERILEVALVALARGTRPSERARGPRO

Entity 2, entity_2 89 residues - 10175.405 Da.

1   METARGGLYSERASNALAPROGLNPROSER
2   HISILESERLYSTYRILELEUARGTRPARG
3   PROLYSASNSERVALGLYARGTRPLYSGLU
4   ALATHRILEPROGLYHISLEUASNSERTYR
5   THRILELYSGLYLEULYSPROGLYVALVAL
6   TYRGLUGLYGLNLEUILESERILEGLNGLN
7   TYRGLYHISGLNGLUVALTHRARGPHEASP
8   PHETHRTHRTHRSERTHRSERTHRPROGLY
9   SERARGSERHISHISHISHISHISHIS

Samples:

sample_1: AB, [U-99% 13C; U-99% 15N], 0.6 mM; anastellin 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_2: AB 0.6 mM; anastellin, [U-99% 13C; U-99% 15N], 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_3: AB, [U-99% 15N], 0.6 mM; anastellin 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_4: AB 0.6 mM; anastellin, [U-99% 15N], 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_conditions_1: ionic strength: 166 mM; pH: 7.5; pressure: 100000 Pa; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 13C/15N-filtered, 13C(aliphatic)-edited NOESYsample_1isotropicsample_conditions_1
2D 13C/15N-filtered, 13C(aliphatic)-selected NOESYsample_1isotropicsample_conditions_1
3D 13C/15N-filtered, 15N-edited NOESYsample_1isotropicsample_conditions_1
2D 13C,15N-filtered, 15N-selected NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
3D CCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
2D HBCB(CGCD)HDsample_2isotropicsample_conditions_1
3D 13C/15N-filtered, 13C(aliphatic)-edited NOESYsample_2isotropicsample_conditions_1
2D 13C/15N-filtered, 13C(aliphatic)-selected NOESYsample_2isotropicsample_conditions_1
3D 13C/15N-filtered, 13C(aromatic)-edited NOESYsample_2isotropicsample_conditions_1
2D 13C/15N-filtered, 13C(aromatic)-selected NOESYsample_2isotropicsample_conditions_1
3D 13C/15N-filtered, 15N-edited NOESYsample_2isotropicsample_conditions_1
2D 13C/15N-filtered, 15N-selected NOESYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_3isotropicsample_conditions_1
3D 1H-15N NOESYsample_3isotropicsample_conditions_1
3D 1H-15N TOCSYsample_3isotropicsample_conditions_1
2D DQF-COSYsample_3isotropicsample_conditions_1
2D TOCSYsample_3isotropicsample_conditions_1
2D 1H-15N HSQCsample_4isotropicsample_conditions_1
3D 1H-15N NOESYsample_4isotropicsample_conditions_1
3D 1H-15N TOCSYsample_4isotropicsample_conditions_1

Software:

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

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

CcpNMR, CCPN - data analysis

NMR spectrometers:

  • Agilent NMR system 600 MHz

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