BMRBj - BMREntryMaster

Found 1 Document (0.815 seconds)

BMRB: 30648

6PX8

Dg3b

Authors

Agwa, A.J., Schroeder, C.

Assembly

Venom polypeptide

Entity

1. Venom polypeptide (polymer, Thiol state: all disulfide bound), 37 monomers, 4139.859 Da Detail

GITCDLIGNE RLCVVHCLAK GFRGGWCDSR KVCNCRR

Formula weight

4139.859 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS27:SG
2	disulfide	sing	1:CYS13:SG	1:CYS33:SG
3	disulfide	sing	1:CYS17:SG	1:CYS35:SG

Source organism

Dolopus genitalis

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 87.2 %, Completeness (bb): 82.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.2 % (360 of 413)	96.8 % (209 of 216)	71.3 % (112 of 157)	97.5 % (39 of 40)
Backbone	82.4 % (183 of 222)	96.2 % (76 of 79)	67.0 % (71 of 106)	97.3 % (36 of 37)
Sidechain	93.7 % (209 of 223)	97.1 % (133 of 137)	88.0 % (73 of 83)	100.0 % (3 of 3)
Aromatic	57.7 % (15 of 26)	92.3 % (12 of 13)	16.7 % (2 of 12)	100.0 % (1 of 1)
Methyl	100.0 % (36 of 36)	100.0 % (18 of 18)	100.0 % (18 of 18)

1. entity 1

GITCDLIGNE RLCVVHCLAK GFRGGWCDSR KVCNCRR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 1 mg/mL 0 Dg3b, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Dg3b	natural abundance		1 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 6PX8, Strand ID: A Detail

Release date

2019-07-28

Citation

Weaponisation 'on the fly': Convergent recruitment of knottin and defensin peptide scaffolds into the venom of predatory assassin flies
Jin, J., Agwa, A.J., Szanto, T.G., Csoti, A., Panyi, G., Schroeder, C.I., Walker, A.A., King, G.F.
Insect Biochem. Mol. Biol. (2019), 118, 103310-103310, PubMed 31870846 , DOI 10.1016/j.ibmb.2019.103310 , Abstract

Related entities 1. Venom polypeptide, : 1 : 69 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30648_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)
1:4:CYS:SG	1:27:CYS:SG	oxidized, CA 54.807, CB 41.992 ppm	oxidized, CA 54.679, CB 43.201 ppm	n/a
1:13:CYS:SG	1:33:CYS:SG	oxidized, CA 57.245, CB 36.024 ppm	oxidized, CA 54.896, CB 36.18 ppm	n/a
1:17:CYS:SG	1:35:CYS:SG	oxidized, CA 57.755, CB 36.433 ppm	oxidized, CA 51.461, CB 35.521 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30648_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	400		100.0 (chain: 1, length: 37)
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: 37, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 253
  - ¹³C chemical shifts: 108
  - ¹⁵N chemical shifts: 39
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
31	LYS	HZ1	7.541
31	LYS	HZ2	7.541
31	LYS	HZ3	7.541

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	216	214	99.1
¹³C chemical shifts	157	108	68.8
¹⁵N chemical shifts	45	39	86.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	79	78	98.7
¹³C chemical shifts	74	37	50.0
¹⁵N chemical shifts	37	36	97.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	137	136	99.3
¹³C chemical shifts	83	71	85.5
¹⁵N chemical shifts	8	3	37.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	18	100.0
¹³C chemical shifts	18	18	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	12	92.3
¹³C chemical shifts	12	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords assassin-fly, defensin, disulfide-rich, ultra-stable peptide

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Found 1 Document (0.815 seconds)

BMRB: 30648

Sample

Related entities 1. Venom polypeptide, : 1 : 69 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

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Sample

Instrument

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Instrument

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Instrument

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Chemical shift validation 3 contents Detail