3GEQ

Structural basis for the chemical rescue of Src kinase activity

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Functional Information from GO Data

ChainGOidnamespacecontents
A0005856cellular_componentcytoskeleton
A0005829cellular_componentcytosol
A0010008cellular_componentendosome membrane
A0031234cellular_componentextrinsic component of cytoplasmic side of plasma membrane
A0005743cellular_componentmitochondrial inner membrane
A0005634cellular_componentnucleus
A0048471cellular_componentperinuclear region of cytoplasm
A0032991cellular_componentprotein-containing complex
A0005524molecular_functionATP binding
A0071253molecular_functionconnexin binding
A0070851molecular_functiongrowth factor receptor binding
A0020037molecular_functionheme binding
A0004715molecular_functionnon-membrane spanning protein tyrosine kinase activity
A0019903molecular_functionprotein phosphatase binding
A0004713molecular_functionprotein tyrosine kinase activity
A0005102molecular_functionsignaling receptor binding
A0045453biological_processbone resorption
A0007155biological_processcell adhesion
A0007049biological_processcell cycle
A0030154biological_processcell differentiation
A0007173biological_processepidermal growth factor receptor signaling pathway
A2001237biological_processnegative regulation of extrinsic apoptotic signaling pathway
A2001243biological_processnegative regulation of intrinsic apoptotic signaling pathway
A0036035biological_processosteoclast development
A0038083biological_processpeptidyl-tyrosine autophosphorylation
A0050847biological_processprogesterone receptor signaling pathway
A0007169biological_processtransmembrane receptor protein tyrosine kinase signaling pathway
B0005856cellular_componentcytoskeleton
B0005829cellular_componentcytosol
B0010008cellular_componentendosome membrane
B0031234cellular_componentextrinsic component of cytoplasmic side of plasma membrane
B0005743cellular_componentmitochondrial inner membrane
B0005634cellular_componentnucleus
B0048471cellular_componentperinuclear region of cytoplasm
B0032991cellular_componentprotein-containing complex
B0005524molecular_functionATP binding
B0071253molecular_functionconnexin binding
B0070851molecular_functiongrowth factor receptor binding
B0020037molecular_functionheme binding
B0004715molecular_functionnon-membrane spanning protein tyrosine kinase activity
B0019903molecular_functionprotein phosphatase binding
B0004713molecular_functionprotein tyrosine kinase activity
B0005102molecular_functionsignaling receptor binding
B0045453biological_processbone resorption
B0007155biological_processcell adhesion
B0007049biological_processcell cycle
B0030154biological_processcell differentiation
B0007173biological_processepidermal growth factor receptor signaling pathway
B2001237biological_processnegative regulation of extrinsic apoptotic signaling pathway
B2001243biological_processnegative regulation of intrinsic apoptotic signaling pathway
B0036035biological_processosteoclast development
B0038083biological_processpeptidyl-tyrosine autophosphorylation
B0050847biological_processprogesterone receptor signaling pathway
B0007169biological_processtransmembrane receptor protein tyrosine kinase signaling pathway
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC111BINDING SITE FOR RESIDUE PP2 A 1
ChainResidue
AHOH78
ALEU273
AVAL281
AALA293
ALYS295
AMET314
ATHR338
AGLU339
AMET341
ASER345
ALEU393

AC211BINDING SITE FOR RESIDUE PP2 B 2
ChainResidue
BHOH81
BLEU273
BVAL281
BALA293
BLYS295
BMET314
BTHR338
BGLU339
BMET341
BSER345
BLEU393

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Functional Information from PDB atom coordinates for the "HETATM" binding sites

site_idNumber of ResiduesDetails
PP2_3geq_A_1181-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE binding site
ChainResidueligand
ALEU273-GLY274PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AVAL281PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AALA293PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ALYS295PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AGLU310PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AMET314PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AVAL323PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AILE336PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ATHR338-MET341PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AGLY344-SER345PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ALEU393PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
AALA403-ASP404PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

PP2_3geq_B_2191-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE binding site
ChainResidueligand
BLEU273-GLY274PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BVAL281PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BALA293-LYS295PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BGLU310PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BMET314PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BVAL323PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BILE336PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BTHR338-MET341PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BGLY344-SER345PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BLEU393PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
BALA403-ASP404PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
PS0010926Tyrosine protein kinases specific active-site signature. [LIVMFYC]-{A}-[HY]-x-D-[LIVMFY]-[RSTAC]-{D}-{PF}-N-[LIVMFYC](3)
ChainResidueDetails
ATYR382-VAL394
BTYR382-VAL394

PS0010746Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
ChainResidueDetails
ALEU273-LYS295
BLEU273-LYS295

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI11Proton acceptor (By similarity).
ChainResidueDetails
AASP139

SWS_FT_FI21ATP.
ChainResidueDetails
ALYS48

SWS_FT_FI39ATP (By similarity).
ChainResidueDetails
ALEU26-VAL34

SWS_FT_FI41Proton acceptor (By similarity).
ChainResidueDetails
BASP139

SWS_FT_FI51ATP.
ChainResidueDetails
BLYS48

SWS_FT_FI69ATP (By similarity).
ChainResidueDetails
BLEU26-VAL34

CSA12Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP386
AALA390

CSA22Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASP386
BALA390

CSA32Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AALA388
AASP386

CSA42Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BALA388
BASP386

CSA53Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AALA388
AASN391
AASP386

CSA63Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BALA388
BASN391
BASP386

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Catalytic Information from CSA

site_idNumber of ResiduesDetails
CSA12Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP386
AALA390

CSA22Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASP386
BALA390

CSA32Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AALA388
AASP386

CSA42Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BALA388
BASP386

CSA53Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AALA388
AASN391
AASP386

CSA63Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BALA388
BASN391
BASP386