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BMRB: 6581

2OI3

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

Authors

Schmidt, H., Stoldt, M., Tran, T., Hoffmann, S., Willbold, D.

Assembly

Hematopoetic cell kinase SH3 domain - peptide complex

Entity

1. hematopoetic cell kinase SH3 domain (polymer, Thiol state: not present), 86 monomers, 9487.288 Da Detail

GPLGSPGPNS HNSNTPGIRE AGSEDIIVVA LYDYEAIHHE DLSFQKGDQM VVLEESGEWW KARSLATRKE GYIPSNYVAR VDSLET

2. PD1 peptide (polymer, Thiol state: not present), 14 monomers, 1372.632 Da Detail

XHSKYPLPPL PSLX

Total weight

10859.92 Da

Max. entity weight

9487.288 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

Simulated annealing with generalized born solvent model and NMR distance constraints

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 86.0 %, Completeness: 82.3 %, Completeness (bb): 84.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.3 % (916 of 1113)	83.1 % (481 of 579)	80.3 % (351 of 437)	86.6 % (84 of 97)
Backbone	84.0 % (479 of 570)	85.1 % (166 of 195)	82.9 % (237 of 286)	85.4 % (76 of 89)
Sidechain	80.7 % (511 of 633)	82.0 % (315 of 384)	78.0 % (188 of 241)	100.0 % (8 of 8)
Aromatic	75.6 % (68 of 90)	86.7 % (39 of 45)	62.8 % (27 of 43)	100.0 % (2 of 2)
Methyl	86.7 % (85 of 98)	85.7 % (42 of 49)	87.8 % (43 of 49)

1. hematopoetic cell kinase SH3 domain

GPLGSPGPNS HNSNTPGIRE AGSEDIIVVA LYDYEAIHHE DLSFQKGDQM VVLEESGEWW KARSLATRKE GYIPSNYVAR VDSLET

2. PD1 peptide

XHSKYPLPPL PSLX

Show sample condition

Sample

Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.7 (±0.1)

#	Name	Isotope labeling	Concentration
1	hematopoetic cell kinase SH3 domain	[U-13C; U-15N]	1.3 mM
2	PD1 peptide		1.3 mM
3	KPO4		20 mM
4	NaCl		20 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	null	indirect	0.2514496
¹⁵N	DSS	methyl protons	null	indirect	0.1013292

Referencing offset: -0.36 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	null	indirect	0.2514496
¹⁵N	DSS	methyl protons	null	indirect	0.1013292

Referencing offset: -0.36 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	null	indirect	0.2514496
¹⁵N	DSS	methyl protons	null	indirect	0.1013292

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	null	indirect	0.2514496
¹⁵N	DSS	methyl protons	null	indirect	0.1013292

Referencing offset: 0.6 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 1 models in PDB: 2OI3, Strand ID: A, B Detail

Release date

2007-02-06

Citation

Solution structure of a Hck SH3 domain ligand complex reveals novel interaction modes
Schmidt, H., Hoffmann, S., Tran, T., Stoldt, M., Stangler, T., Wiesehan, K., Willbold, D.
J. Mol. Biol. (2007), 365, 1517-1532, PubMed 17141806 , DOI 10.1016/j.jmb.2006.11.013 , Abstract

Entries sharing articles Swiss-Prot: 1 entries Detail

Swiss-Prot: P08631 released on 1988-08-01
Title HCK_HUMAN Entity Tyrosine-protein kinase HCK

Related entities 1. hematopoetic cell kinase SH3 domain, : 2 : 68 entities Detail

Experiments performed 15 experiments Detail

1 N-HSQC