BMRB Entry 19654

Name: NMR Structure of human Mcl-1
Published: 2014-05-12

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PDB ID: 2mhs
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19654
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR Structure of human Mcl-1

Deposition date:

2013-12-04

Original release date:

2014-05-12

Authors:

Liu, Gaohua; Poppe, Leszek; Aoki, Ken; Yamane, Harvey; Lewis, Jeffrey; Szyperski, Thomas

Citation:

Citation: Liu, Gaohua; Poppe, Leszek; Aoki, Ken; Yamane, Harvey; Lewis, Jeffrey; Szyperski, Thomas. "High-quality NMR Structure of Human Anti-apoptotic Protein Domain Mcl-1(171-327) for Cancer Drug Design" PLOS 9, e96521-e96521 (2014).
PubMed: 24789074

Assembly members:

Assembly members:
entity, polymer, 328 residues, 37715.047 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pSR482-21.1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: MEDELYRQSLEIISRYLREQ ATGAKDTKPMGRSGATSRKA LETLRRVGDGVQRNHETAFQ GMLRKLDIKNEDDVKSLSRV MIHVFSDGVTNWGRIVTLIS FGAFVAKHLKTINQESSIEP LAESITDVLVRTKRDWLVKQ RGWDGFVEFFHVEDLEGGHH HHHHMEDELYRQSLEIISRY LREQATGAKDTKPMGRSGAT SRKALETLRRVGDGVQRNHE TAFQGMLRKLDIKNEDDVKS LSRVMIHVFSDGVTNWGRIV TLISFGAFVAKHLKTINQES SIEPLAESITDVLVRTKRDW LVKQRGWDGFVEFFHVEDLE GGHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	548
15N chemical shifts	175
1H chemical shifts	1153

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human Mcl-1	1

Entities:

Entity 1, human Mcl-1 328 residues - 37715.047 Da.

1

MET

GLU

ASP

GLU

LEU

TYR

ARG

GLN

SER

LEU

2

GLU

ILE

SER

ARG

TYR

LEU

ARG

GLU

GLN

3

ALA

THR

GLY

ALA

LYS

ASP

THR

LYS

PRO

MET

4

GLY

ARG

SER

GLY

ALA

THR

SER

ARG

LYS

ALA

5

LEU

GLU

THR

LEU

ARG

VAL

GLY

ASP

GLY

6

VAL

GLN

ARG

ASN

HIS

GLU

THR

ALA

PHE

GLN

7

GLY

MET

LEU

ARG

LYS

LEU

ASP

ILE

LYS

ASN

8

GLU

ASP

VAL

LYS

SER

LEU

SER

ARG

VAL

9

MET

ILE

HIS

VAL

PHE

SER

ASP

GLY

VAL

THR

10

ASN

TRP

GLY

ARG

ILE

VAL

THR

LEU

ILE

SER

11

PHE

GLY

ALA

PHE

VAL

ALA

LYS

HIS

LEU

LYS

12

THR

ILE

ASN

GLN

GLU

SER

ILE

GLU

PRO

13

LEU

ALA

GLU

SER

ILE

THR

ASP

VAL

LEU

VAL

14

ARG

THR

LYS

ARG

ASP

TRP

LEU

VAL

LYS

GLN

15

ARG

GLY

TRP

ASP

GLY

PHE

VAL

GLU

PHE

16

HIS

VAL

GLU

ASP

LEU

GLU

GLY

HIS

17

HIS

MET

GLU

ASP

GLU

LEU

TYR

18

ARG

GLN

SER

LEU

GLU

ILE

SER

ARG

TYR

19

LEU

ARG

GLU

GLN

ALA

THR

GLY

ALA

LYS

ASP

20

THR

LYS

PRO

MET

GLY

ARG

SER

GLY

ALA

THR

21

SER

ARG

LYS

ALA

LEU

GLU

THR

LEU

ARG

22

VAL

GLY

ASP

GLY

VAL

GLN

ARG

ASN

HIS

GLU

23

THR

ALA

PHE

GLN

GLY

MET

LEU

ARG

LYS

LEU

24

ASP

ILE

LYS

ASN

GLU

ASP

VAL

LYS

SER

25

LEU

SER

ARG

VAL

MET

ILE

HIS

VAL

PHE

SER

26

ASP

GLY

VAL

THR

ASN

TRP

GLY

ARG

ILE

VAL

27

THR

LEU

ILE

SER

PHE

GLY

ALA

PHE

VAL

ALA

28

LYS

HIS

LEU

LYS

THR

ILE

ASN

GLN

GLU

SER

29

SER

ILE

GLU

PRO

LEU

ALA

GLU

SER

ILE

THR

30

ASP

VAL

LEU

VAL

ARG

THR

LYS

ARG

ASP

TRP

31

LEU

VAL

LYS

GLN

ARG

GLY

TRP

ASP

GLY

PHE

32

VAL

GLU

PHE

HIS

VAL

GLU

ASP

LEU

GLU

33

GLY

HIS

Samples:

sample_NC: mcl-1, [U-100% 13C; U-100% 15N], 0.7 mM

sample_NC5: mcl-1, [U-5% 13C; U-100% 15N], 0.7 mM

sample_conditions_1: ionic strength: 0.3 M; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 15N/13Caliphatic/13Caromatic-resolved NOESY	sample_NC	isotropic	sample_conditions_1
GFT(4,3)D HNNCabCa	sample_NC	isotropic	sample_conditions_1
GFT(4,3)DCabCacoNHN	sample_NC	isotropic	sample_conditions_1
GFT(4,3)D HabCabcoNHN	sample_NC	isotropic	sample_conditions_1
GFT(4,3)D HNNCO	sample_NC	isotropic	sample_conditions_1
GFT (4,3)D HCCH	sample_NC	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_NC5	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_NC	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_NC	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_NC	isotropic	sample_conditions_1

Software:

VNMR, Varian - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

XEASY, Bartels et al. - data analysis

AutoAssign, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

AutoStruct, Huang, Tejero, Powers and Montelione - data analysis, refinement, structure solution

CYANA, Guntert, Mumenthaler and Wuthrich - data analysis, refinement, structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

SPSCAN, Glaser - processing

PSVS, Bhattacharya and Montelione - data analysis

NMR spectrometers:

Varian INOVA 750 MHz
Varian INOVA 600 MHz