1FVV

THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR

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Functional Information from GO Data

ChainGOidnamespacecontents
B0097124cellular_componentcyclin A2-CDK2 complex
B0000307cellular_componentcyclin-dependent protein kinase holoenzyme complex
B0005737cellular_componentcytoplasm
B0005829cellular_componentcytosol
B0001939cellular_componentfemale pronucleus
B0001940cellular_componentmale pronucleus
B0005654cellular_componentnucleoplasm
B0005634cellular_componentnucleus
B0016538molecular_functioncyclin-dependent protein serine/threonine kinase regulator activity
B0019904molecular_functionprotein domain specific binding
B0019901molecular_functionprotein kinase binding
B0031100biological_processanimal organ regeneration
B0044843biological_processcell cycle G1/S phase transition
B0051301biological_processcell division
B0071314biological_processcellular response to cocaine
B0071392biological_processcellular response to estradiol stimulus
B0071456biological_processcellular response to hypoxia
B1990314biological_processcellular response to insulin-like growth factor stimulus
B0044320biological_processcellular response to leptin stimulus
B0071373biological_processcellular response to luteinizing hormone stimulus
B0071732biological_processcellular response to nitric oxide
B0036120biological_processcellular response to platelet-derived growth factor stimulus
B0090102biological_processcochlea development
B0000086biological_processG2/M transition of mitotic cell cycle
B0016572biological_processhistone phosphorylation
B0044772biological_processmitotic cell cycle phase transition
B0048146biological_processpositive regulation of fibroblast proliferation
B0045893biological_processpositive regulation of transcription, DNA-templated
B0016579biological_processprotein deubiquitination
B0007265biological_processRas protein signal transduction
B0000079biological_processregulation of cyclin-dependent protein serine/threonine kinase activity
B0006275biological_processregulation of DNA replication
B0033762biological_processresponse to glucagon
B0016032biological_processviral process
D0097124cellular_componentcyclin A2-CDK2 complex
D0000307cellular_componentcyclin-dependent protein kinase holoenzyme complex
D0005737cellular_componentcytoplasm
D0005829cellular_componentcytosol
D0001939cellular_componentfemale pronucleus
D0001940cellular_componentmale pronucleus
D0005654cellular_componentnucleoplasm
D0005634cellular_componentnucleus
D0016538molecular_functioncyclin-dependent protein serine/threonine kinase regulator activity
D0019904molecular_functionprotein domain specific binding
D0019901molecular_functionprotein kinase binding
D0031100biological_processanimal organ regeneration
D0044843biological_processcell cycle G1/S phase transition
D0051301biological_processcell division
D0071314biological_processcellular response to cocaine
D0071392biological_processcellular response to estradiol stimulus
D0071456biological_processcellular response to hypoxia
D1990314biological_processcellular response to insulin-like growth factor stimulus
D0044320biological_processcellular response to leptin stimulus
D0071373biological_processcellular response to luteinizing hormone stimulus
D0071732biological_processcellular response to nitric oxide
D0036120biological_processcellular response to platelet-derived growth factor stimulus
D0090102biological_processcochlea development
D0000086biological_processG2/M transition of mitotic cell cycle
D0016572biological_processhistone phosphorylation
D0044772biological_processmitotic cell cycle phase transition
D0048146biological_processpositive regulation of fibroblast proliferation
D0045893biological_processpositive regulation of transcription, DNA-templated
D0016579biological_processprotein deubiquitination
D0007265biological_processRas protein signal transduction
D0000079biological_processregulation of cyclin-dependent protein serine/threonine kinase activity
D0006275biological_processregulation of DNA replication
D0033762biological_processresponse to glucagon
D0016032biological_processviral process
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
C0015030cellular_componentCajal body
C0005813cellular_componentcentrosome
C0000781cellular_componentchromosome, telomeric region
C0000793cellular_componentcondensed chromosome
C0097123cellular_componentcyclin A1-CDK2 complex
C0097124cellular_componentcyclin A2-CDK2 complex
C0097134cellular_componentcyclin E1-CDK2 complex
C0097135cellular_componentcyclin E2-CDK2 complex
C0000307cellular_componentcyclin-dependent protein kinase holoenzyme complex
C0005737cellular_componentcytoplasm
C0005829cellular_componentcytosol
C0005768cellular_componentendosome
C0005654cellular_componentnucleoplasm
C0005634cellular_componentnucleus
C0005667cellular_componenttranscription factor complex
C0000805cellular_componentX chromosome
C0000806cellular_componentY chromosome
C0005524molecular_functionATP binding
C0030332molecular_functioncyclin binding
C0097472molecular_functioncyclin-dependent protein kinase activity
C0004693molecular_functioncyclin-dependent protein serine/threonine kinase activity
C0000287molecular_functionmagnesium ion binding
C0019904molecular_functionprotein domain specific binding
C0004674molecular_functionprotein serine/threonine kinase activity
C0031145biological_processanaphase-promoting complex-dependent catabolic process
C0051301biological_processcell division
C0071732biological_processcellular response to nitric oxide
C0007099biological_processcentriole replication
C0051298biological_processcentrosome duplication
C0006977biological_processDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrest
C0006281biological_processDNA repair
C0006260biological_processDNA replication
C0000082biological_processG1/S transition of mitotic cell cycle
C0000086biological_processG2/M transition of mitotic cell cycle
C0016572biological_processhistone phosphorylation
C0051321biological_processmeiotic cell cycle
C0031571biological_processmitotic G1 DNA damage checkpoint
C0000122biological_processnegative regulation of transcription by RNA polymerase II
C0018105biological_processpeptidyl-serine phosphorylation
C0008284biological_processpositive regulation of cell proliferation
C0032298biological_processpositive regulation of DNA-dependent DNA replication initiation
C0045893biological_processpositive regulation of transcription, DNA-templated
C0006813biological_processpotassium ion transport
C0006468biological_processprotein phosphorylation
C0007265biological_processRas protein signal transduction
C0010389biological_processregulation of G2/M transition of mitotic cell cycle
C0060968biological_processregulation of gene silencing
C1901796biological_processregulation of signal transduction by p53 class mediator
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC114BINDING SITE FOR RESIDUE 107 A 501
ChainResidue
ALYS9
AILE10
AALA31
ALYS33
APHE80
AGLU81
APHE82
ALEU83
AHIS84
AGLN85
AASP86
ALYS89
ALEU134
AASP145

AC217BINDING SITE FOR RESIDUE 107 C 601
ChainResidue
CGLU8
CLYS9
CILE10
CALA31
CLYS33
CVAL64
CPHE80
CGLU81
CPHE82
CLEU83
CHIS84
CGLN85
CASP86
CLYS89
CLEU134
CASP145
CLEU298

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

site_idNumber of ResiduesDetails
107_1fvv_A_501204-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE binding site
ChainResidueligand
AGLU8-GLY11107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
AVAL18107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
AALA31107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
ALYS33107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
AGLU51107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
AVAL64107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
APHE80-ASP86107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
ALYS89107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
ALEU134107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
AALA144-ASP145107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE

107_1fvv_C_601204-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE binding site
ChainResidueligand
CGLU8-ILE10107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CVAL18107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CALA31107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CLYS33107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CGLU51107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CVAL64107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CPHE80-ASP86107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CLYS89107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CLEU134107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CALA144-ASP145107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
CLEU298107: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
PS0029264Cyclins signature. R-x(2)-[LIVMSA]-x(2)-[FYWS]-[LIVM]-x(8)-[LIVMFC]-x(4)-[LIVMFYA]-x(2)
ChainResidueDetails
BARG211-PHE242
DARG211-PHE242

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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI11Proton acceptor.
ChainResidueDetails
AASP127

SWS_FT_FI22Magnesium. {ECO:0000269|PubMed:21565702}
ChainResidueDetails
AASN132
AASP145

SWS_FT_FI33ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
ChainResidueDetails
ALYS33
AASP86
AASP145

SWS_FT_FI44CDK7 binding.
ChainResidueDetails
ALYS9
ALYS88-LYS89
ALEU166

SWS_FT_FI516ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
ChainResidueDetails
AILE10-VAL18
AGLU81-LEU83
ALYS129-ASN132

SWS_FT_FI61Proton acceptor.
ChainResidueDetails
CASP127

SWS_FT_FI72Magnesium. {ECO:0000269|PubMed:21565702}
ChainResidueDetails
CASN132
CASP145

SWS_FT_FI83ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
ChainResidueDetails
CLYS33
CASP86
CASP145

SWS_FT_FI94CDK7 binding.
ChainResidueDetails
CLYS9
CLYS88-LYS89
CLEU166

SWS_FT_FI1016ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
ChainResidueDetails
CILE10-VAL18
CGLU81-LEU83
CLYS129-ASN132

extCATRES12Mapped from 2phk to 1fvv 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
CGLN131
CASP127

CSA32Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129

CSA42Annotated By Reference To The Literature 1ir3
ChainResidueDetails
CASP127
CLYS129

CSA53Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
ATHR165

CSA63Annotated By Reference To The Literature 1ir3
ChainResidueDetails
CASP127
CLYS129
CTHR165

CSA73Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
AASN132

CSA83Annotated By Reference To The Literature 1ir3
ChainResidueDetails
CASP127
CLYS129
CASN132

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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
CGLN131
CASP127

CSA32Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129

CSA42Annotated By Reference To The Literature 1ir3
ChainResidueDetails
CASP127
CLYS129

CSA53Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
ATHR165

CSA63Annotated By Reference To The Literature 1ir3
ChainResidueDetails
CASP127
CLYS129
CTHR165

CSA73Annotated By Reference To The Literature 1ir3
ChainResidueDetails
AASP127
ALYS129
AASN132

CSA83Annotated By Reference To The Literature 1ir3
ChainResidueDetails
CASP127
CLYS129
CASN132