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BMRB: 25130

2MSR

Solution structure of LEDGF/p75 IBD in complex with MLL1 peptide (140-160)

Authors

Cermakova, K., Tesina, P., Demeulemeester, J., El Ashkar, S., Mereau, H., Schwaller, J., Rezacova, P., Veverka, V., De Rijck, J.

Assembly

LEDGF/p75 IBD in complex with MLL1 peptide (140-160)

Entity

1. MLL1 140-160 (polymer, Thiol state: not present), 21 monomers, 2270.327 Da Detail

GGSGEDEQFL GFGSDEEVRV R

2. IBD (polymer, Thiol state: all free), 88 monomers, 10242.81 Da Detail

SNAASRETSM DSRLQRIHAE IKNSLKIDNL DVNRCIEALD ELASLQVTMQ QAQKHTEMIT TLKKIRRFKV SQVIMEKSTM LYNKFKNM

Total weight

12513.137 Da

Max. entity weight

10242.81 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.2 %, Completeness: 83.6 %, Completeness (bb): 83.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (1077 of 1289)	90.0 % (611 of 679)	76.8 % (375 of 488)	74.6 % (91 of 122)
Backbone	83.8 % (548 of 654)	91.5 % (204 of 223)	80.4 % (259 of 322)	78.0 % (85 of 109)
Sidechain	83.5 % (617 of 739)	89.3 % (407 of 456)	75.6 % (204 of 270)	46.2 % (6 of 13)
Aromatic	44.6 % (25 of 56)	85.7 % (24 of 28)	3.6 % (1 of 28)
Methyl	93.8 % (105 of 112)	98.2 % (55 of 56)	89.3 % (50 of 56)

1. MLL1 140-160

GGSGEDEQFL GFGSDEEVRV R

2. IBD

SNAASRETSM DSRLQRIHAE IKNSLKIDNL DVNRCIEALD ELASLQVTMQ QAQKHTEMIT TLKKIRRFKV SQVIMEKSTM LYNKFKNM

Show sample condition

Sample

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

#	Name	Isotope labeling	Concentration
1	MLL1_140-160	natural abundance	0.5 mM
2	IBD	[U-13C; U-15N]	0.5 mM
3	HEPES	natural abundance	25 mM
4	sodium chloride	natural abundance	100 mM
5	beta-mercaptoethanol	natural abundance	0.05 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 4 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 4 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.06 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-08-24

Citation

Validation and structural characterization of the LEDGF/p75-MLL interface as a new target for the treatment of MLL-dependent leukemia
Cermakova, K., Tesina, P., Demeulemeester, J., El Ashkar, S., Mereau, H., Schwaller, J., Rezacova, P., Veverka, V., De Rijck, J.
Cancer. Res. (2014), 74, 5139-5151, PubMed 25082813 , DOI 10.1158/0008-5472.CAN-13-3602 , Abstract

Related entities 1. MLL1 140-160, : 1 : 3 entities Detail

Related entities 2. IBD, : 7 : 17 entities Detail

Interaction partners 1. MLL1 140-160, : 37 : 1 interactors Detail

More details for 38 interactors identified by 16 citations

Interaction partners 2. IBD, : 13 interactors Detail

More details for 13 interactors identified by 3 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC