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- PDB-1aww: SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, 42 STRUCTURES -

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Basic information

Entry
Database: PDB / ID: 1aww
TitleSH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, 42 STRUCTURES
ComponentsBRUTON'S TYROSINE KINASE
KeywordsTRANSFERASE / TYROSINE KINASE / X-LINKED AGAMMAGLOBULINEMIA / XLA / BTK / SH3 DOMAIN
Function / homology
Function and homology information


regulation of B cell cytokine production / proteoglycan catabolic process / monocyte proliferation / positive regulation of interleukin-17A production / regulation of B cell apoptotic process / eosinophil homeostasis / positive regulation of type III hypersensitivity / B cell affinity maturation / histamine secretion by mast cell / positive regulation of synoviocyte proliferation ...regulation of B cell cytokine production / proteoglycan catabolic process / monocyte proliferation / positive regulation of interleukin-17A production / regulation of B cell apoptotic process / eosinophil homeostasis / positive regulation of type III hypersensitivity / B cell affinity maturation / histamine secretion by mast cell / positive regulation of synoviocyte proliferation / neutrophil homeostasis / cellular response to molecule of fungal origin / positive regulation of type I hypersensitivity / cellular response to interleukin-7 / MyD88 deficiency (TLR2/4) / MyD88-dependent toll-like receptor signaling pathway / IRAK4 deficiency (TLR2/4) / MyD88:MAL(TIRAP) cascade initiated on plasma membrane / positive regulation of B cell differentiation / positive regulation of NLRP3 inflammasome complex assembly / phospholipase activator activity / negative regulation of interleukin-10 production / B cell activation / negative regulation of B cell proliferation / Fc-epsilon receptor signaling pathway / phosphatidylinositol-3,4,5-trisphosphate binding / phospholipase binding / mesoderm development / positive regulation of immunoglobulin production / RHO GTPases Activate WASPs and WAVEs / positive regulation of phagocytosis / positive regulation of B cell proliferation / cell maturation / FCERI mediated Ca+2 mobilization / Antigen activates B Cell Receptor (BCR) leading to generation of second messengers / apoptotic signaling pathway / calcium-mediated signaling / FCGR3A-mediated phagocytosis / B cell receptor signaling pathway / non-specific protein-tyrosine kinase / non-membrane spanning protein tyrosine kinase activity / G beta:gamma signalling through BTK / Regulation of actin dynamics for phagocytic cup formation / cellular response to reactive oxygen species / positive regulation of interleukin-6 production / peptidyl-tyrosine phosphorylation / G alpha (12/13) signalling events / positive regulation of tumor necrosis factor production / DAP12 signaling / positive regulation of NF-kappaB transcription factor activity / ER-Phagosome pathway / T cell receptor signaling pathway / cytoplasmic vesicle / G alpha (q) signalling events / protein tyrosine kinase activity / Potential therapeutics for SARS / response to lipopolysaccharide / adaptive immune response / intracellular signal transduction / membrane raft / protein phosphorylation / innate immune response / perinuclear region of cytoplasm / ATP binding / identical protein binding / metal ion binding / nucleus / plasma membrane / cytosol / cytoplasm
Similarity search - Function
Tyrosine-protein kinase BTK, SH3 domain / Zinc finger, Btk motif / BTK motif / Zinc finger Btk-type profile. / Bruton's tyrosine kinase Cys-rich motif / SH3 Domains / PH domain / PH domain profile. / Pleckstrin homology domain. / Pleckstrin homology domain ...Tyrosine-protein kinase BTK, SH3 domain / Zinc finger, Btk motif / BTK motif / Zinc finger Btk-type profile. / Bruton's tyrosine kinase Cys-rich motif / SH3 Domains / PH domain / PH domain profile. / Pleckstrin homology domain. / Pleckstrin homology domain / SH3 domain / SH2 domain / Src homology 2 (SH2) domain profile. / Src homology 2 domains / Src homology 3 domains / SH2 domain / SH3 type barrels. / SH2 domain superfamily / SH3-like domain superfamily / Src homology 3 (SH3) domain profile. / SH3 domain / Tyrosine-protein kinase, catalytic domain / Tyrosine kinase, catalytic domain / Tyrosine protein kinases specific active-site signature. / PH-like domain superfamily / Tyrosine-protein kinase, active site / Protein tyrosine and serine/threonine kinase / Serine-threonine/tyrosine-protein kinase, catalytic domain / Roll / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / Mainly Beta
Similarity search - Domain/homology
Tyrosine-protein kinase BTK
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodSOLUTION NMR / AB INITIO-SIMULATED ANNEALING
AuthorsHansson, H. / Mattsson, P.T. / Allard, P. / Haapaniemi, P. / Vihinen, M. / Smith, C.I.E. / Hard, T.
CitationJournal: Biochemistry / Year: 1998
Title: Solution structure of the SH3 domain from Bruton's tyrosine kinase.
Authors: Hansson, H. / Mattsson, P.T. / Allard, P. / Haapaniemi, P. / Vihinen, M. / Smith, C.I. / Hard, T.
History
DepositionOct 6, 1997Processing site: BNL
Revision 1.0Apr 8, 1998Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 16, 2022Group: Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BRUTON'S TYROSINE KINASE


Theoretical massNumber of molelcules
Total (without water)7,7731
Polymers7,7731
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)42 / 50LOWEST ENERGY
Representative

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Components

#1: Protein BRUTON'S TYROSINE KINASE / / ATK / AMGX1 / BPK


Mass: 7772.562 Da / Num. of mol.: 1 / Fragment: SH3 DOMAIN
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Tissue: BLOOD / Plasmid: PGEX-4T-3 / Cellular location (production host): CYTOPLASM / Production host: Escherichia coli (E. coli) / References: UniProt: Q06187, EC: 2.7.1.112

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121TOCSY
131DQF-COSY
14115N-TOCSY-HSQC
15115N-NOESY-HSQC
161HNHA
171HNHB

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Sample preparation

Sample conditionspH: 6.5 / Temperature: 303 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Varian UNITY 500 / Manufacturer: Varian / Model: UNITY 500 / Field strength: 500 MHz

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Processing

Software
NameVersionClassification
X-PLOR3.851model building
X-PLOR3.851refinement
X-PLOR3.851phasing
NMR software
NameVersionDeveloperClassification
X-PLOR3.851BRUNGERrefinement
VNMR 4.3 AND5.2structure solution
ANSIG V.3.2V.3.2structure solution
X-PLOR3.851structure solution
RefinementMethod: AB INITIO-SIMULATED ANNEALING / Software ordinal: 1
Details: THE STRUCTURE WAS DETERMINED USING 756 DISTANCE RESTRAINTS, 52 DIHEDRAL ANGLE RESTRAINTS AND 22 HYDROGEN BOND RESTRAINTS. THE HYDROGEN BOND RESTRAINTS WERE USED ONLY IN THE LAST STEP OF ...Details: THE STRUCTURE WAS DETERMINED USING 756 DISTANCE RESTRAINTS, 52 DIHEDRAL ANGLE RESTRAINTS AND 22 HYDROGEN BOND RESTRAINTS. THE HYDROGEN BOND RESTRAINTS WERE USED ONLY IN THE LAST STEP OF REFINEMENT. 50 STRUCTURES WERE CALCULATED AND REFINED USING AB INITIO SIMULATED ANNEALING PROTOCOL FOR X-PLOR (1). ALL FORCE CONSTANTS AND POTENTIALS WERE SET TO THE DEFAULT (PROTOCOL) VALUES EXCEPT FOR THE VAN DER WAALS' RADII SCALE FACTOR ("REPEL"), WHICH WAS DECREASED TO 0.80 INSTEAD OF 0.75 DURING THE FINAL COOLING STAGES IN THE REFINEMENT. THIS RESULTS IN MORE REASONABLE BACKBONE CONFORMATION AND SOMEWHAT HIGHER X-PLOR TOTAL ENERGIES. CENTER AVERAGING PSEUDOATOM CORRECTION WAS USED FOR ALL DISTANCE RESTRAINT S(2). ON THE BASIS OF X-PLOR TOTAL ENERGY 42 LOWEST ENERGY STRUCTURES WERE SELECTED.
NMR ensembleConformer selection criteria: LOWEST ENERGY / Conformers calculated total number: 50 / Conformers submitted total number: 42

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