BMRB Entry 16353

Name: SOLUTION STRUCTURE OF SH2 DOMAIN OF PROTO-ONCOGENE TYROSINE-PROTEIN KINASE FER FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET HR3461D
Published: 2009-08-06

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PDB ID: 2kk6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16353
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

SOLUTION STRUCTURE OF SH2 DOMAIN OF PROTO-ONCOGENE TYROSINE-PROTEIN KINASE FER FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET HR3461D

Deposition date:

2009-06-15

Original release date:

2009-08-06

Authors:

Tang, Yuefeng; Wang, Dongyan; Nwosu, Chioma; Owens, Leah; Xiao, Rong; Liu, Jinfeng; Baran, Micheal; Swapna, G.V.T; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano

Citation:

Citation: Tang, Yuefeng; Montelione, Gaetano. "SOLUTION STRUCTURE OF SH2 DOMAIN OF PROTO-ONCOGENE TYROSINE-PROTEIN KINASE FER FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET HR3461D" .

Assembly members:

Assembly members:
SH2 domain, polymer, 116 residues, 13645.706 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: pET 14-15C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SH2 domain: MGHHHHHHSHMKPLAEQDWY HGAIPRIEAQELLKKQGDFL VRESHGKPGEYVLSVYSDGQ RRHFIIQYVDNMYRFEGTGF SNIPQLIDHHYTTKQVITKK SGVVLLNPIPKDKKWI

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	500
15N chemical shifts	115
1H chemical shifts	796

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SH2 domain	1

Entities:

Entity 1, SH2 domain 116 residues - 13645.706 Da.

1

MET

GLY

HIS

SER

HIS

2

MET

LYS

PRO

LEU

ALA

GLU

GLN

ASP

TRP

TYR

3

HIS

GLY

ALA

ILE

PRO

ARG

ILE

GLU

ALA

GLN

4

GLU

LEU

LYS

GLN

GLY

ASP

PHE

LEU

5

VAL

ARG

GLU

SER

HIS

GLY

LYS

PRO

GLY

GLU

6

TYR

VAL

LEU

SER

VAL

TYR

SER

ASP

GLY

GLN

7

ARG

HIS

PHE

ILE

GLN

TYR

VAL

ASP

8

ASN

MET

TYR

ARG

PHE

GLU

GLY

THR

GLY

PHE

9

SER

ASN

ILE

PRO

GLN

LEU

ILE

ASP

HIS

10

TYR

THR

LYS

GLN

VAL

ILE

THR

LYS

11

SER

GLY

VAL

LEU

ASN

PRO

ILE

PRO

12

LYS

ASP

LYS

TRP

ILE

Samples:

sample_1: entity, [U-100% 13C; U-100% 15N], 1.03 mM; H2O 95%; D2O 5%

sample_2: entity, [U-10% 13C; U-100% 15N], 1.20 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.2 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement, structure solution

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - geometry optimization, refinement, structure solution

AutoStruct v2.1, Huang, Tejero, Powers and Montelione - data analysis, refinement

AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment, data analysis

SPARKY v2.1, Goddard - chemical shift assignment, data analysis, peak picking

NMRPipe v2.1, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TOPSPIN v2.1, Bruker Biospin - collection

NMR spectrometers:

Bruker Avance 800 MHz

PDB	2KK6
DBJ	BAG37661 BAG61714 BAJ20192 BAO24701 BAO24702
GB	AAA61190 AAI41560 AEY69041 EAW49055 EHH54435
REF	NP_001294957 NP_001294960 NP_005237 XP_001099988 XP_001140014
SP	P16591
AlphaFold	P16591