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Found 1 Document (0.266 seconds) for PDB ID: 1028

BMRB: 21028

MDCSGCSRPG-Zn-water complex from acidic conditions

Authors

Shoshan, M.S., Shalev, D.E., Tshuva, E.Y.

Assembly

MDCSGCSRPG + Zn acidic

Entity

1. MDCSGCSRPG+Zn-H2O acidic (polymer, Thiol state: all other bound), 10 monomers, 1012.144 Da Detail

MDCSGCSRPG

2. 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II) (non-polymer), 642.051 Da
3. WATER (water), 18.015 Da

Total weight

1654.1951 Da

Max. entity weight

1012.144 Da

Entity Connection

peptide 1, metal coordination 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	peptide	sing	1:MET1:N	1:GLY10:C
2	metal coordination	sing	1:MET1:SD	2:ZEM1:ZN
3	metal coordination	sing	1:CYS3:SG	2:ZEM1:ZN
4	metal coordination	sing	1:CYS6:SG	2:ZEM1:ZN

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, conformer_family_coord_set

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.0 %, Completeness (bb): 100.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	98.0 % (48 of 49)	98.0 % (48 of 49)
Backbone	100.0 % (21 of 21)	100.0 % (21 of 21)
Sidechain	96.4 % (27 of 28)	96.4 % (27 of 28)

1. MDCSGCSRPG+Zn-H2O acidic

MDCSGCSRPG

Show sample condition

Sample

Solvent system 10% TDW/d6-DMSO, Temperature 298 (±0.1) K, Details The peptide was dissolved in TDW and the pH adjusted to 3.0. The peptide was lyophilized and subsequently (2.0 mg, 2.01 umol) 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.

#	Name	Isotope labeling	Type	Concentration
1	MDCSGCSRPG	natural abundance	protein	4.0 mM
2	ZnCl2	natural abundance		4.0 mM
3	DMSO	[U-2H]		90 %
4	H2O	natural abundance		10 %

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 , Abstract

Experiments performed 3 experiments Detail

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr21028_3.str
Input source #2: Coordindates	bmr21028.coor.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	True (see coordinates for details)
Overall data processing status	OK

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:MET:SD	2:1:ZEM:ZN	unknown	unknown	n/a
1:3:CYS:SG	2:1:ZEM:ZN	unknown	unknown	n/a
1:6:CYS:SG	2:1:ZEM:ZN	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr21028_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	MDCSGCSRPG+Zn_from_acidic	OK	48		100.0 (chain: 1, length: 10)
1	Chemical shift references	chemical_shift_reference_DMSO	OK	1		No information

Assigned chemical shifts

Saveframe: MDCSGCSRPG+Zn_from_acidic
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 10, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 48
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	48	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	21	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	27	96.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1	0	0.0

Keywords metallochaperones, peptide model, zinc(II)

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Found 1 Document (0.266 seconds) for PDB ID: 1028

BMRB: 21028

Sample

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 5 contents Detail