3AC4

Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)

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Functional Information from GO Data

ChainGOidnamespacecontents
A0005623cellular_componentcell
A0005829cellular_componentcytosol
A0070062cellular_componentextracellular exosome
A0031234cellular_componentextrinsic component of cytoplasmic side of plasma membrane
A0001772cellular_componentimmunological synapse
A0045121cellular_componentmembrane raft
A0000242cellular_componentpericentriolar material
A0005886cellular_componentplasma membrane
A0005524molecular_functionATP binding
A0051117molecular_functionATPase binding
A0042609molecular_functionCD4 receptor binding
A0042610molecular_functionCD8 receptor binding
A0042802molecular_functionidentical protein binding
A0004715molecular_functionnon-membrane spanning protein tyrosine kinase activity
A0043548molecular_functionphosphatidylinositol 3-kinase binding
A0001784molecular_functionphosphotyrosine residue binding
A0008022molecular_functionprotein C-terminus binding
A0019901molecular_functionprotein kinase binding
A0019903molecular_functionprotein phosphatase binding
A0004722molecular_functionprotein serine/threonine phosphatase activity
A0004713molecular_functionprotein tyrosine kinase activity
A0042169molecular_functionSH2 domain binding
A0005102molecular_functionsignaling receptor binding
A0042608molecular_functionT cell receptor binding
A0006919biological_processactivation of cysteine-type endopeptidase activity involved in apoptotic process
A0050853biological_processB cell receptor signaling pathway
A0030154biological_processcell differentiation
A0006882biological_processcellular zinc ion homeostasis
A0030097biological_processhemopoiesis
A0050900biological_processleukocyte migration
A0038083biological_processpeptidyl-tyrosine autophosphorylation
A0018108biological_processpeptidyl-tyrosine phosphorylation
A0030168biological_processplatelet activation
A0034116biological_processpositive regulation of heterotypic cell-cell adhesion
A2001244biological_processpositive regulation of intrinsic apoptotic signaling pathway
A1903039biological_processpositive regulation of leukocyte cell-cell adhesion
A0051897biological_processpositive regulation of protein kinase B signaling
A0050870biological_processpositive regulation of T cell activation
A0050862biological_processpositive regulation of T cell receptor signaling pathway
A0006468biological_processprotein phosphorylation
A0042127biological_processregulation of cell proliferation
A0050690biological_processregulation of defense response to virus by virus
A0051249biological_processregulation of lymphocyte activation
A0051209biological_processrelease of sequestered calcium ion into cytosol
A0042493biological_processresponse to drug
A0031295biological_processT cell costimulation
A0030217biological_processT cell differentiation
A0050852biological_processT cell receptor signaling pathway
A0007169biological_processtransmembrane receptor protein tyrosine kinase signaling pathway
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC17BINDING SITE FOR RESIDUE SO4 A 510
ChainResidue
AGLN298
AARG299
ASER377
ALYS379
ATYR457
AARG458
AARG474

AC25BINDING SITE FOR RESIDUE SO4 A 511
ChainResidue
AHOH62
ATYR263
AGLY266
AHIS267
ATYR489

AC34BINDING SITE FOR RESIDUE DMS A 512
ChainResidue
ATRP233
AGLU239
ATHR308
AGLN309

AC47BINDING SITE FOR RESIDUE KZL A 513
ChainResidue
ALEU251
AALA271
ATYR318
AMET319
AGLU320
AGLY322
ALEU371

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

site_idNumber of ResiduesDetails
DMS_3ac4_A_5125DIMETHYL SULFOXIDE binding site
ChainResidueligand
ATRP233DMS: DIMETHYL SULFOXIDE
AGLU239DMS: DIMETHYL SULFOXIDE
AVAL307-GLN309DMS: DIMETHYL SULFOXIDE

KZL_3ac4_A_513145-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
ChainResidueligand
ALEU251-GLY252KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
AVAL259KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
AALA271KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
ATHR316-SER323KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
AASP326KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
ALEU371KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
PS0010913Tyrosine protein kinases specific active-site signature. [LIVMFYC]-{A}-[HY]-x-D-[LIVMFY]-[RSTAC]-{D}-{PF}-N-[LIVMFYC](3)
ChainResidueDetails
ATYR360-VAL372

PS0010723Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
ChainResidueDetails
ALEU251-LYS273

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI11Proton acceptor. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000255|PROSITE- ProRule:PRU10028}.
ChainResidueDetails
AASP140

SWS_FT_FI21ATP. {ECO:0000255|PROSITE- ProRule:PRU00159}.
ChainResidueDetails
ALYS49

SWS_FT_FI39ATP. {ECO:0000255|PROSITE- ProRule:PRU00159}.
ChainResidueDetails
ALEU27-VAL35

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Catalytic Information from CSA

site_idNumber of ResiduesDetails