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BMRB: 19654

2MHS

NMR Structure of human Mcl-1

Authors

Aoki, K., Liu, G., Poppe, L., Yamane, H., Lewis, J., Szyperski, T.

Assembly

human Mcl-1

Entity

1. human Mcl-1 (polymer, Thiol state: not present), 328 monomers, 37646.12 Da Detail

MEDELYRQSL EIISRYLREQ ATGAKDTKPM GRSGATSRKA LETLRRVGDG VQRNHETAFQ GMLRKLDIKN EDDVKSLSRV MIHVFSDGVT NWGRIVTLIS FGAFVAKHLK TINQESSIEP LAESITDVLV RTKRDWLVKQ RGWDGFVEFF HVEDLEGGHH HHHHMEDELY RQSLEIISRY LREQATGAKD TKPMGRSGAT SRKALETLRR VGDGVQRNHE TAFQGMLRKL DIKNEDDVKS LSRVMIHVFS DGVTNWGRIV TLISFGAFVA KHLKTINQES SIEPLAESIT DVLVRTKRDW LVKQRGWDGF VEFFHVEDLE GGHHHHHH

Formula weight

37646.12 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

distance geometry, molecular dynamics, simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 63.4 %, Completeness: 54.0 %, Completeness (bb): 52.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	54.0 % (2085 of 3860)	58.7 % (1179 of 2008)	46.8 % (703 of 1502)	58.0 % (203 of 350)
Backbone	52.4 % (1028 of 1960)	60.9 % (413 of 678)	44.3 % (424 of 958)	59.0 % (191 of 324)
Sidechain	55.8 % (1229 of 2202)	57.3 % (762 of 1330)	53.8 % (455 of 846)	46.2 % (12 of 26)
Aromatic	39.5 % (128 of 324)	46.9 % (76 of 162)	32.1 % (50 of 156)	33.3 % (2 of 6)
Methyl	62.8 % (226 of 360)	63.3 % (114 of 180)	62.2 % (112 of 180)

1. entity

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM

#	Name	Isotope labeling	Type	Concentration
1	mcl-1	[U-100% 13C; U-100% 15N]		0.7 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.7 mM

#	Name	Isotope labeling	Type	Concentration
2	mcl-1	[U-5% 13C; U-100% 15N]		0.7 mM

LACS Plot; CA

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

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.08 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-05-11

Citation

High-quality NMR structure of human anti-apoptotic protein domain Mcl-1(171-327) for cancer drug design
Liu, G., Poppe, L., Aoki, K., Yamane, H., Lewis, J., Szyperski, T.
PLoS One (2014), 9, e96521-e96521, PubMed 24789074 , DOI 10.1371/journal.pone.0096521 , Abstract

Experiments performed 10 experiments Detail

1 3D 15N/13Caliphatic/13Caromatic-resolved NOESY