BMRBj - BMREntryMaster

Found 1 Document (0.361 seconds)

BMRB: 36419

7ELY

A peptide with high affinity for B-Cell lymphoma2(Bcl-2)

Authors

Fan, S., Zha, J., Wu, C.

Assembly

16X BCL

Entity

1. 16X BCL (polymer, Thiol state: all disulfide bound), 26 monomers, 2901.425 Da Detail

GCMILLDTDI WCPCSHPYAC PENICC

Formula weight

2901.425 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS25:SG
2	disulfide	sing	1:CYS12:SG	1:CYS26:SG
3	disulfide	sing	1:CYS14:SG	1:CYS20:SG

Source organism

Escherichia virus M13

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 72.4 %, Completeness (bb): 71.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	72.4 % (205 of 283)	78.6 % (114 of 145)	62.8 % (71 of 113)	80.0 % (20 of 25)
Backbone	71.3 % (107 of 150)	80.0 % (40 of 50)	62.3 % (48 of 77)	82.6 % (19 of 23)
Sidechain	77.2 % (122 of 158)	77.9 % (74 of 95)	77.0 % (47 of 61)	50.0 % (1 of 2)
Aromatic	41.7 % (10 of 24)	83.3 % (10 of 12)	0.0 % (0 of 11)	0.0 % (0 of 1)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. 16X BCL

GCMILLDTDI WCPCSHPYAC PENICC

Show sample condition

Sample

Solvent system 50% acetonitrile/50%H2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM 1H 12C 14N 16X_BCL, 50% acetonitrile/50%H2O

#	Name	Isotope labeling	Type	Concentration
1	16X_BCL	natural abundance	protein	0.5 mM
2	acetonitrile	natural abundance	solvent	50 %
3	H2O	natural abundance	solvent	50 %

Protein Blocks Logo

Calculated from 10 models in PDB: 7ELY, Strand ID: A Detail

Release date

2021-07-13

Citation

Designed Disulfide-Rich Peptide Scaffolds Amenable to Sequence Randomization and Peptide Library Design and Screening
Zha, J., Li, J.

Related entities 1. 16X BCL, : 1 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr36419_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:CYS:SG	1:25:CYS:SG	oxidized, CA 52.872, CB 38.032 ppm	oxidized, CA 52.317, CB 39.803 ppm	n/a
1:12:CYS:SG	1:26:CYS:SG	oxidized, CA 50.229, CB 39.221 ppm	oxidized, CA 53.064, CB 39.716 ppm	n/a
1:14:CYS:SG	1:20:CYS:SG	oxidized, CA 52.039, CB 37.678 ppm	oxidized, CA 50.25, CB 39.841 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr36419_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	251		100.0 (chain: 1, length: 26)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 26, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 158
  - ¹³C chemical shifts: 73
  - ¹⁵N chemical shifts: 20
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- 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	145	134	92.4
¹³C chemical shifts	113	73	64.6
¹⁵N chemical shifts	25	20	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	49	98.0
¹³C chemical shifts	52	25	48.1
¹⁵N chemical shifts	23	19	82.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	95	85	89.5
¹³C chemical shifts	61	48	78.7
¹⁵N chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	12	92.3
¹³C chemical shifts	13	12	92.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	10	83.3
¹³C chemical shifts	11	0	0.0
¹⁵N chemical shifts	1	0	0.0

Keywords B-Cell lymphoma2, Disulfide bond, UNKNOWN FUNCTION

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Found 1 Document (0.361 seconds)

BMRB: 36419

Sample

Related entities 1. 16X BCL, : 1 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail