BMRBj - BMREntryMaster

Found 1 Document (1.472 seconds)

BMRB: 30415

6CIX

Lactam cyclised mimetic of a fragment of p21

Authors

Wegener, K.L.

Assembly

p21

Entity

1. p21 (polymer, Thiol state: not present), 14 monomers, 1824.074 Da Detail

GRKRRQKSMT EFYH

Formula weight

1824.074 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 85.7 %, Completeness: 82.4 %, Completeness (bb): 79.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	82.4 % (84 of 102)	82.4 % (84 of 102)
Backbone	79.3 % (23 of 29)	79.3 % (23 of 29)
Sidechain	83.6 % (61 of 73)	83.6 % (61 of 73)
Aromatic	100.0 % (11 of 11)	100.0 % (11 of 11)
Methyl	100.0 % (1 of 1)	100.0 % (1 of 1)

1. entity 1

GRKRRQKSMT EFYH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.90 (±0.01), Details 1.4 mM ACR1, 0.1 mM DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	ACR1	natural abundance		1.4 (±0.05) mM
2	DSS	natural abundance		0.1 (±0.005) mM

Release date

2018-04-24

Citation

Rational design of a 310-helical PIP-box mimetic targeting PCNA - the human sliding clamp
Wegener, K.L., McGrath, A.E., Dixon, N.E., Oakley, A.J., Scanlon, D.B., Abell, A.D., Bruning, J.B.
Chemistry (2018), 24, 11325-11331, PubMed 29917264 , DOI 10.1002/chem.201801734 , Abstract

Related entities 1. p21, : 1 : 2 : 15 entities Detail

Interaction partners 1. p21, : 163 interactors Detail

More details for 163 interactors identified by 26 citations

Experiments performed 4 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30415_6cix.nef
Input source #2: Coordindates	6cix.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	None
Overall data processing status	Warning

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)
1:7:LYS:NZ	1:11:GLU:CD	unknown	unknown	n/a

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
B	B	14	0	0	100.0

Content subtype: combined_30415_6cix.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	87		85.7 (chain: B, length: 14)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	174 (1)	noe	78.6 (chain: B, length: 14)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	2 (1)	hbond	14.3 (chain: B, length: 14)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 14, Sequence coverage: 85.7%
- Total number of assignments
  - ¹H chemical shifts: 87
- Completeness of assignments
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
145	LYS	HZ1	7.544
145	LYS	HZ2	7.544
145	LYS	HZ3	7.544

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	102	84	82.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	29	23	79.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	61	83.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 14, Sequence coverage: 78.6%
- Total number of restraints: 172
- Weight of restraints: 1.0 (172)
- Potential type of restraints: square-well-parabolic (172)
- Range of distance target values: 1.47, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: B, Chain length: 14, Sequence coverage: 14.3%
  - Total number of restraints: 2
  - Weight of restraints: 1.0 (2)
  - Potential type of restraints: square-well-parabolic (2)
  - Range of distance target values: 2.05, 3.05 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: B
  - Distance restraints on contact map

Keywords BIOSYNTHETIC PROTEIN, PIP-box motif, constrained, p21, peptidomimetic

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Found 1 Document (1.472 seconds)

BMRB: 30415

Sample

Related entities 1. p21, : 1 : 2 : 15 entities Detail

Interaction partners 1. p21, : 163 interactors Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail