BMRB Entry 25372

Name: Solution Structure of the Mediator Gall11 KIX Domain of C. Glabrata
Published: 2015-12-07

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PDB ID: 4d7x
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25372
MolProbity Validation Chart

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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:

Solution Structure of the Mediator Gall11 KIX Domain of C. Glabrata

Deposition date:

2014-12-01

Original release date:

2015-12-07

Authors:

Boeszoermenyi, Andras; Arthanari, Haribabu; Wagner, Gerhard; Anders, A.; Artha, H.

Citation:

Citation: Nishikawa, J.; Boeszoermenyi, Andras; Vale, S.; Sohn, Y.; Sanglard, D.; Sangiunetti, M.; Gelev, V.; Buhrlage, S.; Gray, N.; Wagner, Gerhard; Naar, Anders; Arthanari, Haribabu. "Inhibiting fungal multidrug resistance by disrupting an activator-Mediator interaction" Nature 530, 485-489 (2016).

Assembly members:

Assembly members:
CG_KIX, polymer, 86 residues, 9731.1377 Da.

Natural source:

Natural source: Common Name: Candida glabrata Taxonomy ID: 5478 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Candida glabrata

Experimental source:

Experimental source: Production method: recombinant technology Host organism: ESCHERICHIA COLI Vector: pET24b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CG_KIX: MSSKETIPMHQRSQNVAELL TVLMDINKINGGDSTTAEKM KVHAKSFEAALFEKSSSKEE YQKTMKSKIDAMRSTRDKRK RESVGS

Data sets:

assigned_chemical_shifts
spectral_peak_list

Data type	Count
13C chemical shifts	459
15N chemical shifts	164
1H chemical shifts	1357

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CG KIX	1

Entities:

Entity 1, CG KIX 86 residues - 9731.1377 Da.

1

MET

SER

LYS

GLU

THR

ILE

PRO

MET

HIS

2

GLN

ARG

SER

GLN

ASN

VAL

ALA

GLU

LEU

3

THR

VAL

LEU

MET

ASP

ILE

ASN

LYS

ILE

ASN

4

GLY

ASP

SER

THR

ALA

GLU

LYS

MET

5

LYS

VAL

HIS

ALA

LYS

SER

PHE

GLU

ALA

6

LEU

PHE

GLU

LYS

SER

LYS

GLU

7

TYR

GLN

LYS

THR

MET

LYS

SER

LYS

ILE

ASP

8

ALA

MET

ARG

SER

THR

ARG

ASP

LYS

ARG

LYS

9

ARG

GLU

SER

VAL

GLY

SER

Samples:

sample_new_1: CG_KIX, [U-13C; U-15N], 1 mM; sodium phosphate 10 mM; potassium phosphate 2 mM; sodium chloride 137 mM; potassium chloride 2.7 mM; EDTA 1 mM

CG_KIX_15N: CG_KIX, [U-15N], 0.7 mM; sodium phosphate 10 mM; potassium phosphate 2 mM; sodium chloride 137 mM; potassium chloride 2.7 mM; EDTA 1 mM

CG_KIX_13C15N: CG_KIX, [U-99% 13C; U-99% 15N], 0.7 mM; sodium phosphate 10 mM; potassium phosphate 2 mM; sodium chloride 137 mM; potassium chloride 2.7 mM; EDTA 1 mM

CG_KIX_ILV: CG_KIX, [U-13C; U-15N]-ILV, 0.7 mM; sodium phosphate 10 mM; potassium phosphate 2 mM; sodium chloride 137 mM; potassium chloride 2.7 mM; EDTA 1 mM

sample_conditions_1: ionic strength: 150.000 mM; pH: 6.500; pressure: 1.000 atm; temperature: 298.150 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC/HMQC	CG_KIX_15N	isotropic	sample_conditions_1
3D 1H-15N NOESY	CG_KIX_15N	isotropic	sample_conditions_1
2D 1H-13C HSQC/HMQC	CG_KIX_13C15N	isotropic	sample_conditions_1
3D 1H-13C NOESY	CG_KIX_13C15N	isotropic	sample_conditions_1
2D 1H-13C HSQC/HMQC	CG_KIX_ILV	isotropic	sample_conditions_1
CG_15NHSQC	sample_new_1	solution	sample_conditions_1
15NNOESY	sample_new_1	solution	sample_conditions_1
13CHSQC_ ANOESY	sample_new_1	solution	sample_conditions_1

Software:

AMBER vany, I. BERTINI, D.A. CASE, L. FERELLA, A. GIACHETTI,A. ROSATO - Waterbox refinement

AutoDep v4.3, PDBe - collection

CYANA v3.0, Guntert, Mumenthaler, and Wuthrich - Simulated Annealing

CcpNmr_Analysis v2.4, CCPN - Spectrum analysis, peak integration, distance restraint calibration

CcpNmr_Entry_Completion_Interface v2.1, PDBe & CCPN - data deposition

NMRDraw vany, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

NMRPipe vany, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

TALOS+ v1.2009.0605.17, Shen, Cornilescu, Delaglio, and Bax - Prediction of dihedral angle restraints

TALOSPLUS_1 v2009.0605.17, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 900 MHz
Varian dd2 700 MHz
Bruker Avance 800 MHz
Bruker AVANCE 600 MHz
Varian UNITYINOVA 900 MHz

PDB	TmpAcc
UNP	MED15_CANGA
AlphaFold	Q6FRS9