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BMRB: 21027

MDCSGCSRPG + Zn from basic conditions - tridentate binding
Authors
Shoshan, M.S., Shalev, D.E., Tshuva, E.Y.
Assembly
MDCSGCSRPG + Zn basic
Entity
1. MDCSGCSRPG+Zn-basic (polymer, Thiol state: free and other bound), 10 monomers, 1012.144 Da Detail

MDCSGCSRPG


2. 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II) (non-polymer), 642.051 Da
3. HYDROXIDE ION (non-polymer), 17.007 Da
Total weight
1671.202 Da
Max. entity weight
1012.144 Da
Entity Connection
peptide 1, metal coordination 2 Detail
IDTypeValue orderAtom ID 1Atom ID 2
1peptidesing1:MET1:N1:GLY10:C
2metal coordinationsing1:MET1:SD2:ZEM1:ZN
3metal coordinationsing1:CYS6:SG2:ZEM1:ZN

Exptl. method
solution NMR
Data set
assigned_chemical_shifts, conformer_family_coord_set
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 95.9 %, Completeness (bb): 100.0 % Detail
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Polymer type: polypeptide(L)

Total1H
All95.9 % (47 of 49)95.9 % (47 of 49)
Backbone100.0 % (21 of 21)100.0 % (21 of 21)
Sidechain92.9 % (26 of 28)92.9 % (26 of 28)

1. MDCSGCSRPG+Zn-basic

MDCSGCSRPG

Show sample condition
Sample

Solvent system 10% TDW/d6-DMSO, Temperature 298 (±0.1) K, Details The apo peptide (4.0 mg, 4.02 umol) was dissolved in TDW (1000 uL) and the pH was adjusted to 8.5 +/- 0.3 with a fresh solution of NaOH 0.1 M. The sample was lyophilized and the peptide (2.0 mg) was dissolved in a mixture of DMSO-d6 (450 uL) and TDW (50 uL) and was used as a control solution. In a separate flask, the lyophilized peptide (2.0 mg) was dissolved in DMSO-d6 (450 uL) and a stock solution of ZnCl2 (50 uL, 40.0 mM) in TDW was added, giving a dilution factor of 10 and a final concentration of 4.0 mM.


#NameIsotope labelingTypeConcentration
1MDCSGCSRPGnatural abundanceprotein4.0 mM
2ZnCl2natural abundance4.0 mM
3DMSO[U-2H]90 %
4H2Onatural abundance10 %

Release date
2013-03-21
Citation
Peptide models of Cu(I) and Zn(II) metallochaperones: the effect of pH on coordination and mechanistic implications
Shoshan, M.S., Shalev, D.E., Tshuva, E.Y.
Inorg. Chem. (2013), 52, 2993-3000, PubMed 23458158 , DOI 10.1021/ic302404w ,
Entries sharing articles BMRB: 6 entries Detail
  BMRB: 21024 released on 2013-03-21
    Title MDCSGCSRPG cyclic peptide bound to Cu(I) from acidic conditions
  BMRB: 21025 released on 2013-03-21
    Title MDCSGCSRPG+Zn from acidic conditions
  BMRB: 21026 released on 2013-03-21
    Title MDCSGCSRPG + Zn from basic conditions
  BMRB: 21028 released on 2013-03-21
    Title MDCSGCSRPG-Zn-water complex from acidic conditions
  BMRB: 21022 released on 2013-03-20
    Title MDCSGCSRPG cyclic + copper(I) from acidic
  BMRB: 21023 released on 2013-03-20
    Title MDCSGCSRPG head-to-tail cyclic peptide + Cu(I) no metal constraint - high energy ensemble (B)
Experiments performed 3 experiments Detail
Chemical shift validation 5 contents Detail
Keywords metallochaperones, peptide model, zinc(II)