1H08

CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor

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Functional Information from GO Data

ChainGOidnamespacecontents
A0015030cellular_componentCajal body
A0005813cellular_componentcentrosome
A0000781cellular_componentchromosome, telomeric region
A0000793cellular_componentcondensed chromosome
A0097123cellular_componentcyclin A1-CDK2 complex
A0097124cellular_componentcyclin A2-CDK2 complex
A0097134cellular_componentcyclin E1-CDK2 complex
A0097135cellular_componentcyclin E2-CDK2 complex
A0000307cellular_componentcyclin-dependent protein kinase holoenzyme complex
A0005737cellular_componentcytoplasm
A0005829cellular_componentcytosol
A0005768cellular_componentendosome
A0005654cellular_componentnucleoplasm
A0005634cellular_componentnucleus
A0005667cellular_componenttranscription factor complex
A0000805cellular_componentX chromosome
A0000806cellular_componentY chromosome
A0005524molecular_functionATP binding
A0030332molecular_functioncyclin binding
A0097472molecular_functioncyclin-dependent protein kinase activity
A0004693molecular_functioncyclin-dependent protein serine/threonine kinase activity
A0000287molecular_functionmagnesium ion binding
A0019904molecular_functionprotein domain specific binding
A0004674molecular_functionprotein serine/threonine kinase activity
A0031145biological_processanaphase-promoting complex-dependent catabolic process
A0051301biological_processcell division
A0071732biological_processcellular response to nitric oxide
A0007099biological_processcentriole replication
A0051298biological_processcentrosome duplication
A0006977biological_processDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrest
A0006281biological_processDNA repair
A0006260biological_processDNA replication
A0000082biological_processG1/S transition of mitotic cell cycle
A0000086biological_processG2/M transition of mitotic cell cycle
A0016572biological_processhistone phosphorylation
A0051321biological_processmeiotic cell cycle
A0031571biological_processmitotic G1 DNA damage checkpoint
A0000122biological_processnegative regulation of transcription by RNA polymerase II
A0018105biological_processpeptidyl-serine phosphorylation
A0008284biological_processpositive regulation of cell proliferation
A0032298biological_processpositive regulation of DNA-dependent DNA replication initiation
A0045893biological_processpositive regulation of transcription, DNA-templated
A0006813biological_processpotassium ion transport
A0006468biological_processprotein phosphorylation
A0007265biological_processRas protein signal transduction
A0010389biological_processregulation of G2/M transition of mitotic cell cycle
A0060968biological_processregulation of gene silencing
A1901796biological_processregulation of signal transduction by p53 class mediator
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC111BINDING SITE FOR RESIDUE BYP A 299
ChainResidue
AILE10
AGLY11
AALA31
APHE80
AGLU81
ALEU83
AASP86
ALYS89
ALEU134
AHOH2029
AHOH2032

AC211BINDING SITE FOR RESIDUE BWP A 300
ChainResidue
AILE10
AGLY11
AALA31
APHE80
AGLU81
ALEU83
AASP86
ALYS89
ALEU134
AHOH2029
AHOH2032

AC35BINDING SITE FOR RESIDUE GOL A 301
ChainResidue
AMET91
AASP92
AGLU195
AHOH2178
AHOH2179

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

site_idNumber of ResiduesDetails
BYP_1h08_A_29920(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL binding site
ChainResidueligand
AILE10-GLY13BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AVAL18BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AALA31BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AVAL64BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
APHE80-ASP86BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
ALYS89BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AGLN131-ASN132BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
ALEU134BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AALA144-ASP145BYP: (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL

BWP_1h08_A_30022(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL binding site
ChainResidueligand
AILE10-GLY13BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AVAL18BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AALA31BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AVAL64BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
APHE80-ASP86BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
ALYS88-LYS89BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AASP92BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AGLN131-ASN132BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
ALEU134BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
AALA144-ASP145BWP: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL

GOL_1h08_A_3017GLYCEROL binding site
ChainResidueligand
ALYS88GOL: GLYCEROL
AMET91-ASP92GOL: GLYCEROL
AGLU195GOL: GLYCEROL
AARG199-ALA201GOL: GLYCEROL

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
PS0010813Serine/Threonine protein kinases active-site signature. [LIVMFYC]-x-[HY]-x-D-[LIVMFY]-K-x(2)-N-[LIVMFYCT](3)
ChainResidueDetails
AVAL123-ILE135

PS0010724Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
ChainResidueDetails
AILE10-LYS33

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI11Proton acceptor.
ChainResidueDetails
AASP128

SWS_FT_FI23ATP.
ChainResidueDetails
ALYS34
AASP87
AASP146

SWS_FT_FI316ATP.
ChainResidueDetails
AILE11-VAL19
AGLU82-LEU84
ALYS130-ASN133

extCATRES12Mapped from 2phk to 1h08 using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
ChainResidueDetails
AASP149acid/base, activates substrate. removes proton from substrate, which then goes on to attack phosphate group of ATP
ALYS151transition-state stabilisation. stabilises pentavalent phosphate intermediate

CSA12Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AGLN131
AASP127

CSA22Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129

CSA33Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
ATHR165

CSA43Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
AASN132

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Catalytic Information from CSA

site_idNumber of ResiduesDetails
CSA12Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AGLN131
AASP127

CSA22Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129

CSA33Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
ATHR165

CSA43Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
AASN132