2V7A

Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358

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Functional Information from GO Data

ChainGOidnamespacecontents
A0015629cellular_componentactin cytoskeleton
A0031252cellular_componentcell leading edge
A0005737cellular_componentcytoplasm
A0005829cellular_componentcytosol
A0030425cellular_componentdendrite
A0005739cellular_componentmitochondrion
A0043025cellular_componentneuronal cell body
A0016604cellular_componentnuclear body
A0031965cellular_componentnuclear membrane
A0005730cellular_componentnucleolus
A0005654cellular_componentnucleoplasm
A0005634cellular_componentnucleus
A0048471cellular_componentperinuclear region of cytoplasm
A0098794cellular_componentpostsynapse
A0032991cellular_componentprotein-containing complex
A0051015molecular_functionactin filament binding
A0003785molecular_functionactin monomer binding
A0005524molecular_functionATP binding
A0000405molecular_functionbubble DNA binding
A0003677molecular_functionDNA binding
A0046875molecular_functionephrin receptor binding
A0000400molecular_functionfour-way junction DNA binding
A0016301molecular_functionkinase activity
A0000287molecular_functionmagnesium ion binding
A0030145molecular_functionmanganese ion binding
A0051019molecular_functionmitogen-activated protein kinase binding
A0038191molecular_functionneuropilin binding
A0004515molecular_functionnicotinate-nucleotide adenylyltransferase activity
A0004715molecular_functionnon-membrane spanning protein tyrosine kinase activity
A0001784molecular_functionphosphotyrosine residue binding
A0070064molecular_functionproline-rich region binding
A0008022molecular_functionprotein C-terminus binding
A0004672molecular_functionprotein kinase activity
A0005080molecular_functionprotein kinase C binding
A0004713molecular_functionprotein tyrosine kinase activity
A1990837molecular_functionsequence-specific double-stranded DNA binding
A0042169molecular_functionSH2 domain binding
A0017124molecular_functionSH3 domain binding
A0019905molecular_functionsyntaxin binding
A0003713molecular_functiontranscription coactivator activity
A0030036biological_processactin cytoskeleton organization
A0090135biological_processactin filament branching
A0050798biological_processactivated T cell proliferation
A1990051biological_processactivation of protein kinase C activity
A0046632biological_processalpha-beta T cell differentiation
A0006914biological_processautophagy
A0002322biological_processB cell proliferation involved in immune response
A0050853biological_processB cell receptor signaling pathway
A0001922biological_processB-1 B cell homeostasis
A0060020biological_processBergmann glial cell differentiation
A0072358biological_processcardiovascular system development
A0007050biological_processcell cycle arrest
A0030154biological_processcell differentiation
A0006464biological_processcellular protein modification process
A0006974biological_processcellular response to DNA damage stimulus
A1903351biological_processcellular response to dopamine
A0070301biological_processcellular response to hydrogen peroxide
A0071222biological_processcellular response to lipopolysaccharide
A0034599biological_processcellular response to oxidative stress
A0021587biological_processcerebellum morphogenesis
A0048668biological_processcollateral sprouting
A0071103biological_processDNA conformation change
A0006975biological_processDNA damage induced protein phosphorylation
A0006897biological_processendocytosis
A0043542biological_processendothelial cell migration
A0007173biological_processepidermal growth factor receptor signaling pathway
A0045184biological_processestablishment of protein localization
A0038096biological_processFc-gamma receptor signaling pathway involved in phagocytosis
A0007229biological_processintegrin-mediated signaling pathway
A0008630biological_processintrinsic apoptotic signaling pathway in response to DNA damage
A0030035biological_processmicrospike assembly
A0006298biological_processmismatch repair
A0051882biological_processmitochondrial depolarization
A0000278biological_processmitotic cell cycle
A0030514biological_processnegative regulation of BMP signaling pathway
A0022408biological_processnegative regulation of cell-cell adhesion
A2000773biological_processnegative regulation of cellular senescence
A2000352biological_processnegative regulation of endothelial cell apoptotic process
A0070373biological_processnegative regulation of ERK1 and ERK2 cascade
A0043124biological_processnegative regulation of I-kappaB kinase/NF-kappaB signaling
A1900272biological_processnegative regulation of long-term synaptic potentiation
A0045930biological_processnegative regulation of mitotic cell cycle
A1900275biological_processnegative regulation of phospholipase C activity
A0071901biological_processnegative regulation of protein serine/threonine kinase activity
A0051444biological_processnegative regulation of ubiquitin-protein transferase activity
A0001843biological_processneural tube closure
A0060563biological_processneuroepithelial cell differentiation
A0050885biological_processneuromuscular process controlling balance
A0038189biological_processneuropilin signaling pathway
A0038083biological_processpeptidyl-tyrosine autophosphorylation
A0018108biological_processpeptidyl-tyrosine phosphorylation
A0035791biological_processplatelet-derived growth factor receptor-beta signaling pathway
A1905555biological_processpositive regulation blood vessel branching
A2000251biological_processpositive regulation of actin cytoskeleton reorganization
A1904531biological_processpositive regulation of actin filament binding
A0043065biological_processpositive regulation of apoptotic process
A0090050biological_processpositive regulation of cell migration involved in sprouting angiogenesis
A0007204biological_processpositive regulation of cytosolic calcium ion concentration
A0010595biological_processpositive regulation of endothelial cell migration
A0070374biological_processpositive regulation of ERK1 and ERK2 cascade
A0051894biological_processpositive regulation of focal adhesion assembly
A0043123biological_processpositive regulation of I-kappaB kinase/NF-kappaB signaling
A1902715biological_processpositive regulation of interferon-gamma secretion
A1900042biological_processpositive regulation of interleukin-2 secretion
A1904528biological_processpositive regulation of microtubule binding
A0045931biological_processpositive regulation of mitotic cell cycle
A0051149biological_processpositive regulation of muscle cell differentiation
A1901216biological_processpositive regulation of neuron death
A0033690biological_processpositive regulation of osteoblast proliferation
A0051353biological_processpositive regulation of oxidoreductase activity
A0050731biological_processpositive regulation of peptidyl-tyrosine phosphorylation
A0001934biological_processpositive regulation of protein phosphorylation
A0051281biological_processpositive regulation of release of sequestered calcium ion into cytosol
A0051496biological_processpositive regulation of stress fiber assembly
A1900026biological_processpositive regulation of substrate adhesion-dependent cell spreading
A0045944biological_processpositive regulation of transcription by RNA polymerase II
A2000096biological_processpositive regulation of Wnt signaling pathway, planar cell polarity pathway
A0009791biological_processpost-embryonic development
A0046777biological_processprotein autophosphorylation
A0006468biological_processprotein phosphorylation
A0032956biological_processregulation of actin cytoskeleton organization
A2000249biological_processregulation of actin cytoskeleton reorganization
A0010506biological_processregulation of autophagy
A0030516biological_processregulation of axon extension
A0032489biological_processregulation of Cdc42 protein signal transduction
A0030155biological_processregulation of cell adhesion
A2000145biological_processregulation of cell motility
A0042127biological_processregulation of cell proliferation
A0030100biological_processregulation of endocytosis
A1903053biological_processregulation of extracellular matrix organization
A1902036biological_processregulation of hematopoietic stem cell differentiation
A0031113biological_processregulation of microtubule polymerization
A1905244biological_processregulation of modification of synaptic structure
A2001020biological_processregulation of response to DNA damage stimulus
A0045580biological_processregulation of T cell differentiation
A0006355biological_processregulation of transcription, DNA-templated
A0006979biological_processresponse to oxidative stress
A0042770biological_processsignal transduction in response to DNA damage
A0048536biological_processspleen development
A0034446biological_processsubstrate adhesion-dependent cell spreading
A0050852biological_processT cell receptor signaling pathway
A0048538biological_processthymus development
A0002333biological_processtransitional one stage B cell differentiation
B0015629cellular_componentactin cytoskeleton
B0031252cellular_componentcell leading edge
B0005737cellular_componentcytoplasm
B0005829cellular_componentcytosol
B0030425cellular_componentdendrite
B0005739cellular_componentmitochondrion
B0043025cellular_componentneuronal cell body
B0016604cellular_componentnuclear body
B0031965cellular_componentnuclear membrane
B0005730cellular_componentnucleolus
B0005654cellular_componentnucleoplasm
B0005634cellular_componentnucleus
B0048471cellular_componentperinuclear region of cytoplasm
B0098794cellular_componentpostsynapse
B0032991cellular_componentprotein-containing complex
B0051015molecular_functionactin filament binding
B0003785molecular_functionactin monomer binding
B0005524molecular_functionATP binding
B0000405molecular_functionbubble DNA binding
B0003677molecular_functionDNA binding
B0046875molecular_functionephrin receptor binding
B0000400molecular_functionfour-way junction DNA binding
B0016301molecular_functionkinase activity
B0000287molecular_functionmagnesium ion binding
B0030145molecular_functionmanganese ion binding
B0051019molecular_functionmitogen-activated protein kinase binding
B0038191molecular_functionneuropilin binding
B0004515molecular_functionnicotinate-nucleotide adenylyltransferase activity
B0004715molecular_functionnon-membrane spanning protein tyrosine kinase activity
B0001784molecular_functionphosphotyrosine residue binding
B0070064molecular_functionproline-rich region binding
B0008022molecular_functionprotein C-terminus binding
B0004672molecular_functionprotein kinase activity
B0005080molecular_functionprotein kinase C binding
B0004713molecular_functionprotein tyrosine kinase activity
B1990837molecular_functionsequence-specific double-stranded DNA binding
B0042169molecular_functionSH2 domain binding
B0017124molecular_functionSH3 domain binding
B0019905molecular_functionsyntaxin binding
B0003713molecular_functiontranscription coactivator activity
B0030036biological_processactin cytoskeleton organization
B0090135biological_processactin filament branching
B0050798biological_processactivated T cell proliferation
B1990051biological_processactivation of protein kinase C activity
B0046632biological_processalpha-beta T cell differentiation
B0006914biological_processautophagy
B0002322biological_processB cell proliferation involved in immune response
B0050853biological_processB cell receptor signaling pathway
B0001922biological_processB-1 B cell homeostasis
B0060020biological_processBergmann glial cell differentiation
B0072358biological_processcardiovascular system development
B0007050biological_processcell cycle arrest
B0030154biological_processcell differentiation
B0006464biological_processcellular protein modification process
B0006974biological_processcellular response to DNA damage stimulus
B1903351biological_processcellular response to dopamine
B0070301biological_processcellular response to hydrogen peroxide
B0071222biological_processcellular response to lipopolysaccharide
B0034599biological_processcellular response to oxidative stress
B0021587biological_processcerebellum morphogenesis
B0048668biological_processcollateral sprouting
B0071103biological_processDNA conformation change
B0006975biological_processDNA damage induced protein phosphorylation
B0006897biological_processendocytosis
B0043542biological_processendothelial cell migration
B0007173biological_processepidermal growth factor receptor signaling pathway
B0045184biological_processestablishment of protein localization
B0038096biological_processFc-gamma receptor signaling pathway involved in phagocytosis
B0007229biological_processintegrin-mediated signaling pathway
B0008630biological_processintrinsic apoptotic signaling pathway in response to DNA damage
B0030035biological_processmicrospike assembly
B0006298biological_processmismatch repair
B0051882biological_processmitochondrial depolarization
B0000278biological_processmitotic cell cycle
B0030514biological_processnegative regulation of BMP signaling pathway
B0022408biological_processnegative regulation of cell-cell adhesion
B2000773biological_processnegative regulation of cellular senescence
B2000352biological_processnegative regulation of endothelial cell apoptotic process
B0070373biological_processnegative regulation of ERK1 and ERK2 cascade
B0043124biological_processnegative regulation of I-kappaB kinase/NF-kappaB signaling
B1900272biological_processnegative regulation of long-term synaptic potentiation
B0045930biological_processnegative regulation of mitotic cell cycle
B1900275biological_processnegative regulation of phospholipase C activity
B0071901biological_processnegative regulation of protein serine/threonine kinase activity
B0051444biological_processnegative regulation of ubiquitin-protein transferase activity
B0001843biological_processneural tube closure
B0060563biological_processneuroepithelial cell differentiation
B0050885biological_processneuromuscular process controlling balance
B0038189biological_processneuropilin signaling pathway
B0038083biological_processpeptidyl-tyrosine autophosphorylation
B0018108biological_processpeptidyl-tyrosine phosphorylation
B0035791biological_processplatelet-derived growth factor receptor-beta signaling pathway
B1905555biological_processpositive regulation blood vessel branching
B2000251biological_processpositive regulation of actin cytoskeleton reorganization
B1904531biological_processpositive regulation of actin filament binding
B0043065biological_processpositive regulation of apoptotic process
B0090050biological_processpositive regulation of cell migration involved in sprouting angiogenesis
B0007204biological_processpositive regulation of cytosolic calcium ion concentration
B0010595biological_processpositive regulation of endothelial cell migration
B0070374biological_processpositive regulation of ERK1 and ERK2 cascade
B0051894biological_processpositive regulation of focal adhesion assembly
B0043123biological_processpositive regulation of I-kappaB kinase/NF-kappaB signaling
B1902715biological_processpositive regulation of interferon-gamma secretion
B1900042biological_processpositive regulation of interleukin-2 secretion
B1904528biological_processpositive regulation of microtubule binding
B0045931biological_processpositive regulation of mitotic cell cycle
B0051149biological_processpositive regulation of muscle cell differentiation
B1901216biological_processpositive regulation of neuron death
B0033690biological_processpositive regulation of osteoblast proliferation
B0051353biological_processpositive regulation of oxidoreductase activity
B0050731biological_processpositive regulation of peptidyl-tyrosine phosphorylation
B0001934biological_processpositive regulation of protein phosphorylation
B0051281biological_processpositive regulation of release of sequestered calcium ion into cytosol
B0051496biological_processpositive regulation of stress fiber assembly
B1900026biological_processpositive regulation of substrate adhesion-dependent cell spreading
B0045944biological_processpositive regulation of transcription by RNA polymerase II
B2000096biological_processpositive regulation of Wnt signaling pathway, planar cell polarity pathway
B0009791biological_processpost-embryonic development
B0046777biological_processprotein autophosphorylation
B0006468biological_processprotein phosphorylation
B0032956biological_processregulation of actin cytoskeleton organization
B2000249biological_processregulation of actin cytoskeleton reorganization
B0010506biological_processregulation of autophagy
B0030516biological_processregulation of axon extension
B0032489biological_processregulation of Cdc42 protein signal transduction
B0030155biological_processregulation of cell adhesion
B2000145biological_processregulation of cell motility
B0042127biological_processregulation of cell proliferation
B0030100biological_processregulation of endocytosis
B1903053biological_processregulation of extracellular matrix organization
B1902036biological_processregulation of hematopoietic stem cell differentiation
B0031113biological_processregulation of microtubule polymerization
B1905244biological_processregulation of modification of synaptic structure
B2001020biological_processregulation of response to DNA damage stimulus
B0045580biological_processregulation of T cell differentiation
B0006355biological_processregulation of transcription, DNA-templated
B0006979biological_processresponse to oxidative stress
B0042770biological_processsignal transduction in response to DNA damage
B0048536biological_processspleen development
B0034446biological_processsubstrate adhesion-dependent cell spreading
B0050852biological_processT cell receptor signaling pathway
B0048538biological_processthymus development
B0002333biological_processtransitional one stage B cell differentiation
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC113BINDING SITE FOR RESIDUE 627 A 1504
ChainResidue
ALEU248
AGLY250
AALA269
ALYS271
AGLU316
APHE317
AMET318
ATHR319
AGLY321
AARG367
ALEU370
AHOH2006
AHOH2104

AC213BINDING SITE FOR RESIDUE 627 B 1504
ChainResidue
BLEU248
BGLY250
BALA269
BLYS271
BGLU316
BPHE317
BMET318
BTHR319
BGLY321
BARG367
BLEU370
BASP381
BHOH2062

AC33BINDING SITE FOR RESIDUE MG A 1505
ChainResidue
AASN368
AASP381
AHOH2054

AC42BINDING SITE FOR RESIDUE MG B 1505
ChainResidue
BASN368
BASP381

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

site_idNumber of ResiduesDetails
627_2v7a_A_150424N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
ChainResidueligand
ALEU248627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AGLY250-GLN252627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AVAL256627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AALA269627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
ALYS271627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AGLU286627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AVAL299627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AILE315-ASN322627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AGLU329627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AARG367-LEU370627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
AALA380-ASP381627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE

627_2v7a_B_150423N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
ChainResidueligand
BLEU248627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BGLY250-GLN252627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BVAL256627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BALA269627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BLYS271627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BGLU286627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BVAL299627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BILE315-ASN322627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BARG367-LEU370627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
BALA380-ASP381627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE

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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
APHE359-VAL371
BPHE359-VAL371

PS0010748Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
ChainResidueDetails
ALEU248-LYS271
BLEU248-LYS271

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
CSA12Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP363
AARG367

CSA22Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASP363
BARG367

CSA32Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP363
AALA365

CSA42Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASP363
BALA365

CSA53Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASN368
AASP363
AALA365

CSA63Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASN368
BASP363
BALA365

?

Catalytic Information from CSA

site_idNumber of ResiduesDetails
CSA12Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP363
AARG367

CSA22Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASP363
BARG367

CSA32Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP363
AALA365

CSA42Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASP363
BALA365

CSA53Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASN368
AASP363
AALA365

CSA63Annotated By Reference To The Literature 1ir3
ChainResidueDetails
BASN368
BASP363
BALA365