BMRB: 30767

Solution NMR structure of recifin, a cysteine-rich tyrosyl-DNA Phosphodiesterase I modulatory peptide from the marine sponge Axinella sp.

Authors

Schroeder, C.I., Rosengren, K.J., O'Keefe, B.R.

Assembly

Recifin modulatory peptide

Entity

1. Recifin modulatory peptide (polymer, Thiol state: all disulfide bound), 42 monomers, 4922.423 Da Detail

XEAFCYSDRF CQNYIGSIPD CCFGRGSYSF ELQPPPWECY QC

Formula weight

4922.423 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS21:SG
2	disulfide	sing	1:CYS11:SG	1:CYS39:SG
3	disulfide	sing	1:CYS22:SG	1:CYS42:SG

Source organism

Axinella sp. 1 TF-2017

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.6 %, Completeness: 78.0 %, Completeness (bb): 78.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	78.0 % (344 of 441)	98.0 % (248 of 253)	51.1 % (96 of 188)
Backbone	78.1 % (157 of 201)	98.8 % (80 of 81)	64.2 % (77 of 120)
Sidechain	80.2 % (223 of 278)	97.7 % (168 of 172)	51.9 % (55 of 106)
Aromatic	45.8 % (38 of 83)	90.5 % (38 of 42)	0.0 % (0 of 41)
Methyl	100.0 % (14 of 14)	100.0 % (7 of 7)	100.0 % (7 of 7)

1. entity 1

XEAFCYSDRF CQNYIGSIPD CCFGRGSYSF ELQPPPWECY QC

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.85, Details 4 mg/mL recifin, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	recifin	natural abundance		4 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4.85, Details 4 mg/mL recifin, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	recifin	natural abundance		4 mg/mL

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Protein Blocks Logo

Calculated from 20 models in PDB: 6XN9, Strand ID: A Detail

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Release date

2020-07-23

Citation

Recifin A, Initial Example of the Tyr-Lock Peptide Structural Family, Is a Selective Allosteric Inhibitor of Tyrosyl-DNA Phosphodiesterase I
Krumpe, L., Wilson, B., Marchand, C., Sunassee, S.N., Bermingham, A., Wang, W., Price, E., Guszczynski, T., Kelley, J.A., Gustafson, K.R., Pommier, Y., Rosengren, K.J., Schroeder, C.I., O'Keefe, B.R.
J. Am. Chem. Soc. (2020), 142, 21178-21188, PubMed 33263997 , DOI 10.1021/jacs.0c10418 , Abstract

Related entities 1. Recifin modulatory peptide, : 1 entities Detail

Experiments performed 5 experiments Detail