BMRB Entry 6581

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PDB ID: 2oi3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6581
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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:

Sequence-specific 1H, 13C and 15N resonance assignments of hemopoietic cell kinase SH3 domains in complex with a synthetic peptide

Deposition date:

2005-04-05

Original release date:

2007-02-07

Authors:

Schmidt, Holger; Stoldt, Matthias; Tran, Tuyen; Hoffmann, Silke; Willbold, Dieter

Citation:

Citation: Schmidt, Holger; Hoffmann, Silke; Tran, Tuyen; Stoldt, Matthias; Stangler, Thomas; Wiesehan, Katja; Willbold, Dieter. "Solution structure of a Hck SH3 Domain Ligand Complex Reveals Novel Interaction Modes" J. Mol. Biol. 365, 1517-1532 (2007).
PubMed: 17141806

Assembly members:

Assembly members:
hematopoetic cell kinase SH3 domain, polymer, 86 residues, 9487 Da.
PD1 peptide, polymer, 12 residues, 1389 Da.
ACE, non-polymer, 44.053 Da.
NH2, non-polymer, 16.023 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: pGEX6P2

Entity Sequences (FASTA):

Entity Sequences (FASTA):
hematopoetic cell kinase SH3 domain: GPLGSPGPNSHNSNTPGIRE AGSEDIIVVALYDYEAIHHE DLSFQKGDQMVVLEESGEWW KARSLATRKEGYIPSNYVAR VDSLET
PD1 peptide: XHSKYPLPPLPSLX

Data sets:

assigned_chemical_shifts
- ChemShifts

Data type	Count
1H chemical shifts	584
13C chemical shifts	358
15N chemical shifts	91

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Hck SH3	1
2	peptide	2

Entities:

Entity 1, Hck SH3 86 residues - 9487 Da.

1

GLY

PRO

LEU

GLY

SER

PRO

GLY

PRO

ASN

SER

2

HIS

ASN

SER

ASN

THR

PRO

GLY

ILE

ARG

GLU

3

ALA

GLY

SER

GLU

ASP

ILE

VAL

ALA

4

LEU

TYR

ASP

TYR

GLU

ALA

ILE

HIS

GLU

5

ASP

LEU

SER

PHE

GLN

LYS

GLY

ASP

GLN

MET

6

VAL

LEU

GLU

SER

GLY

GLU

TRP

7

LYS

ALA

ARG

SER

LEU

ALA

THR

ARG

LYS

GLU

8

GLY

TYR

ILE

PRO

SER

ASN

TYR

VAL

ALA

ARG

9

VAL

ASP

SER

LEU

GLU

THR

Entity 2, peptide 12 residues - 1389 Da.

1

ACE

HIS

SER

LYS

TYR

PRO

LEU

PRO

LEU

2

PRO

SER

LEU

NH2

Name	Sample	Sample state	Sample conditions
N-HSQC	sample_one	not available	ExpCondition
C-HSQC	sample_one	not available	ExpCondition
HNCACB	sample_one	not available	ExpCondition
C(CO)NH	sample_one	not available	ExpCondition
H(CCO)NH	sample_one	not available	ExpCondition
HNHA	sample_one	not available	ExpCondition
HNCO	sample_one	not available	ExpCondition
HCCH-COSY	sample_one	not available	ExpCondition
HCCH-TOCSY	sample_one	not available	ExpCondition
N-NOESY	sample_one	not available	ExpCondition
C-NOESY	sample_one	not available	ExpCondition
C/N-filtered/edited NOESY	sample_one	not available	ExpCondition
C/N-double filtered NOESY	sample_one	not available	ExpCondition
C/N-double filtered COSY	sample_one	not available	ExpCondition
C/N-double filtered TOCSY	sample_one	not available	ExpCondition

SWISS-PROT	P08631
REF	XP_514571 NP_002101
GenBank	AAI08931 AAH94847 AAH14435 AAA52644 AAA52643
EMBL	CAI22967 CAI22966 CAI19695 CAI19694
DBJ	BAG60878 BAF83617 BAB15482
PDB	5HCK 4HCK 2OJ2 2OI3 2HCK 2C0T 2C0O 2C0I 1QCF 1BU1 1AD5
BMRB	4122

BMRB Entry 6581

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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