BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	96.3 % (129 of 134)	95.7 % (66 of 69)	98.1 % (51 of 52)	92.3 % (12 of 13)
Backbone	95.8 % (69 of 72)	96.0 % (24 of 25)	97.1 % (34 of 35)	91.7 % (11 of 12)
Sidechain	97.3 % (71 of 73)	95.5 % (42 of 44)	100.0 % (28 of 28)	100.0 % (1 of 1)
Aromatic	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)
Methyl	100.0 % (16 of 16)	100.0 % (8 of 8)	100.0 % (8 of 8)

1. Conantokin Rl-B

GEXXLAXKAX XFARXLANX

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Concentration
1	entity	natural abundance	2 mM
2	HEPES	[U-100% 2H]	10 mM
3	DSS	natural abundance	0.01 mg/mL
4	sodium chloride	natural abundance	10 mM
5	magnesium chloride	natural abundance	40 mM
6	D2O	[U-100% 2H]	5 %
7	H2O	[U-100% 2H]	95 %

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Calculated from 10 models in PDB: 2MZK, Strand ID: A Detail

Release date

2015-06-14

Citation

Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities toward Ion Channels of N-Methyl-d-aspartate Receptors
Castellino, F., Yuan, Y., Kunda, S., Zajicek, J.
J. Biol. Chem. (2015), 290, 18156-18172, PubMed 26048991 , DOI 10.1074/jbc.M115.650341 , Abstract

Experiments performed 5 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25490_2mzk.nef
Input source #2: Coordindates	2mzk.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)
1:2:GLU:C	1:3:CGU:N	unknown	unknown	n/a
1:3:CGU:C	1:4:CGU:N	unknown	unknown	n/a
1:4:CGU:C	1:5:LEU:N	unknown	unknown	n/a
1:6:ALA:C	1:7:CGU:N	unknown	unknown	n/a
1:7:CGU:C	1:8:LYS:N	unknown	unknown	n/a
1:9:ALA:C	1:10:HYP:N	unknown	unknown	n/a
1:10:HYP:C	1:11:CGU:N	unknown	unknown	n/a
1:11:CGU:C	1:12:PHE:N	unknown	unknown	n/a
1:14:ARG:C	1:15:CGU:N	unknown	unknown	n/a
1:15:CGU:C	1:16:LEU:N	unknown	unknown	n/a
1:18:ASN:C	1:19:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	3	CGU	GAMMA-CARBOXY-GLUTAMIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	4	CGU	GAMMA-CARBOXY-GLUTAMIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	7	CGU	GAMMA-CARBOXY-GLUTAMIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	10	HYP	4-HYDROXYPROLINE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	11	CGU	GAMMA-CARBOXY-GLUTAMIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	15	CGU	GAMMA-CARBOXY-GLUTAMIC ACID	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	19	NH2	AMINO GROUP	Assigned chemical shifts, Coordinates

Sequence alignments

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

--------10---------
GEXXLAXKAXXFARXLANX
|||||||||||||||||||
GEXXLAXKAXXFARXLANX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	19	0	0	100.0

Content subtype: combined_25490_2mzk.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	11		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	189		100.0 (chain: A, length: 19)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	179 (1)	noe	94.7 (chain: A, length: 19)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	17 (17)	.	94.7 (chain: A, length: 19)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 97
  - ¹³C chemical shifts: 74
  - ¹⁵N chemical shifts: 18
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID
3	CGU
4	CGU
7	CGU
11	CGU
15	CGU

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	72	93.5
¹³C chemical shifts	57	54	94.7
¹⁵N chemical shifts	15	13	86.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	25	96.2
¹³C chemical shifts	26	24	92.3
¹⁵N chemical shifts	13	12	92.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	51	47	92.2
¹³C chemical shifts	31	30	96.8
¹⁵N chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	3	60.0
¹³C chemical shifts	5	5	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 94.7%
- Total number of restraints: 179
- Weight of restraints: 1.0 (179)
- Potential type of restraints: square-well-parabolic (179)
- Range of distance target values: 2.4, 4.4 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 94.7%
- Total number of restraints: 17
- Total number of restraints per polymer type: 17
- Weight of restraints: 1.0 (17)
- Potential type of restraints: square-well-parabolic (17)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords peptide

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Found 1 Document (0.421 seconds)

BMRB: 25490

Sample

Experiments performed 5 experiments Detail

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NMR combined restraints 4 contents Detail