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Found 1 Document (0.577 seconds)

BMRB: 18926

2M2Q

Solution structure of MCh-1: A novel inhibitor cystine knot peptide from Momordica charantia

Authors

HE, W., CHAN, L., CLARK, R.J., TANG, J., ZENG, G., FRANCO, O.L., CANTACESSI, C., CRAIK, D.J., DALY, N.L., TAN, N.

Assembly

MCh-1

Entity

1. MCh-1 (polymer, Thiol state: all disulfide bound), 32 monomers, 3029.577 Da Detail

GCAGKSCNIL GSDPCDAGCF CLPVGIVAGV CV

Formula weight

3029.577 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS19:SG
2	disulfide	sing	1:CYS7:SG	1:CYS21:SG
3	disulfide	sing	1:CYS15:SG	1:CYS31:SG

Source organism

Momordica charantia

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.5 %, Completeness (bb): 98.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	93.5 % (144 of 154)	93.5 % (144 of 154)
Backbone	98.5 % (67 of 68)	98.5 % (67 of 68)
Sidechain	89.5 % (77 of 86)	89.5 % (77 of 86)
Aromatic	40.0 % (2 of 5)	40.0 % (2 of 5)
Methyl	89.5 % (17 of 19)	89.5 % (17 of 19)

1. MCh-1

GCAGKSCNIL GSDPCDAGCF CLPVGIVAGV CV

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 298 (±0.2) K, pH 5 (±0.2), Details Lyophilized samples was dissolved in 90%H2O/10% D2O with an additional of approximately 27% acetonitrile

#	Name	Isotope labeling	Concentration
1	MCh-1	natural abundance	3 (±0.2) mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	acetonitrile	natural abundance	27 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2M2Q, Strand ID: A Detail

Release date

2013-10-13

Citation

Novel inhibitor cystine knot peptides from Momordica charantia
HE, W., CHAN, L., CLARK, R.J., TANG, J., ZENG, G., FRANCO, O.L., CANTACESSI, C., CRAIK, D.J., DALY, N.L., TAN, N.
PLoS One (2013), 8, e75334-e75334, PubMed 24116036 , DOI 10.1371/journal.pone.0075334 , Abstract

Related entities 1. MCh-1, : 1 : 4 entities Detail

Experiments performed 2 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Dihedral angle restraints	combined_18926_2m2q.nef
Input source #2: Coordindates	2m2q.cif
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)
A:2:CYS:SG	A:19:CYS:SG	unknown	unknown	2.027
A:7:CYS:SG	A:21:CYS:SG	unknown	unknown	2.03
A:15:CYS:SG	A:31:CYS:SG	unknown	unknown	2.024

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

None

Non-standard residues

None

Sequence alignments

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

--------10--------20--------30--
GCAGKSCNILGSDPCDAGCFCLPVGIVAGVCV
||||||||||||||||||||||||||||||||
GCAGKSCNILGSDPCDAGCFCLPVGIVAGVCV

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	32	0	0	100.0

Content subtype: combined_18926_2m2q.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	144		100.0 (chain: A, length: 32)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	13 (13)	.	43.8 (chain: A, length: 32)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	12 (12)	.	46.9 (chain: A, length: 32)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 144
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	154	144	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	67	98.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	77	89.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	17	89.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	2	40.0

Covalent bonds

Saveframe: assembly
- Status: OK

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 43.8%
- Total number of restraints: 13
- Total number of restraints per polymer type: 13
- Weight of restraints: 1.0 (13)
- Potential type of restraints: square-well-parabolic (13)
- Dihedral angle restraints per residue
- Saveframe: CNS/XPLOR_dihedral_3
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 46.9%
  - Total number of restraints: 12
  - Total number of restraints per polymer type: 12
  - Weight of restraints: 1.0 (12)
  - Potential type of restraints: square-well-parabolic (12)
  - Dihedral angle restraints per residue

Keywords cystine knot, disulfide-rich peptides, MCh-1, MCh-2, Momordica charantia, oxidative refolding, selective reduction

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Found 1 Document (0.577 seconds)

BMRB: 18926

Sample

Related entities 1. MCh-1, : 1 : 4 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail