Structure of PDB 2j9m Chain A Binding Site BS01

Receptor Information

>2j9m Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKEL
NHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYL
FQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLVTLWYRAPEI
LLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPD
EVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNK
RISAKAALAHPFFQDVTKPVPHLRL

Ligand information

Ligand ID

PY8

InChI

InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)

InChIKey

AWSQADBSXFTFKL-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br
ACDLabs 10.04	Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3
CACTVS 3.341	Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2

Formula

C13 H14 Br N5 O2 S

Name

6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE;
1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE

PDB chain

2j9m Chain A Residue 299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2j9m Macrocyclic Aminopyrimidines as Multitarget Cdk and Vegf-R Inhibitors with Potent Antiproliferative Activities.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	I10 A31 F80 F82 L83 H84 D86 L134
Binding residue (residue number reindexed from 1)	I10 A31 F72 F74 L75 H76 D78 L126
Annotation score	1
Binding affinity	BindingDB: IC50=140nM

Enzymatic activity

Catalytic site (original residue number in PDB)	D127 K129 Q131 N132 D145 T165
Catalytic site (residue number reindexed from 1)	D119 K121 Q123 N124 D137 T142
Enzyme Commision number	2.7.11.22: cyclin-dependent kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004672	protein kinase activity
GO:0004674	protein serine/threonine kinase activity
GO:0004693	cyclin-dependent protein serine/threonine kinase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0019904	protein domain specific binding
GO:0030332	cyclin binding
GO:0035173	histone kinase activity
GO:0046872	metal ion binding
GO:0097472	cyclin-dependent protein kinase activity
GO:0106310	protein serine kinase activity

	Biological Process
GO:0000082	G1/S transition of mitotic cell cycle
GO:0000086	G2/M transition of mitotic cell cycle
GO:0000122	negative regulation of transcription by RNA polymerase II
GO:0006260	DNA replication
GO:0006281	DNA repair
GO:0006338	chromatin remodeling
GO:0006351	DNA-templated transcription
GO:0006468	protein phosphorylation
GO:0006813	potassium ion transport
GO:0007099	centriole replication
GO:0007165	signal transduction
GO:0007265	Ras protein signal transduction
GO:0007346	regulation of mitotic cell cycle
GO:0008284	positive regulation of cell population proliferation
GO:0010389	regulation of G2/M transition of mitotic cell cycle
GO:0010468	regulation of gene expression
GO:0016310	phosphorylation
GO:0018105	peptidyl-serine phosphorylation
GO:0031453	positive regulation of heterochromatin formation
GO:0031571	mitotic G1 DNA damage checkpoint signaling
GO:0032298	positive regulation of DNA-templated DNA replication initiation
GO:0043247	telomere maintenance in response to DNA damage
GO:0043687	post-translational protein modification
GO:0045740	positive regulation of DNA replication
GO:0045893	positive regulation of DNA-templated transcription
GO:0051298	centrosome duplication
GO:0051301	cell division
GO:0051321	meiotic cell cycle
GO:0071732	cellular response to nitric oxide
GO:0090398	cellular senescence
GO:1905784	regulation of anaphase-promoting complex-dependent catabolic process

	Cellular Component
GO:0000307	cyclin-dependent protein kinase holoenzyme complex
GO:0000781	chromosome, telomeric region
GO:0000793	condensed chromosome
GO:0000805	X chromosome
GO:0000806	Y chromosome
GO:0001673	male germ cell nucleus
GO:0005634	nucleus
GO:0005635	nuclear envelope
GO:0005654	nucleoplasm
GO:0005667	transcription regulator complex
GO:0005737	cytoplasm
GO:0005768	endosome
GO:0005813	centrosome
GO:0005829	cytosol
GO:0005856	cytoskeleton
GO:0015030	Cajal body
GO:0097123	cyclin A1-CDK2 complex
GO:0097124	cyclin A2-CDK2 complex
GO:0097134	cyclin E1-CDK2 complex
GO:0097135	cyclin E2-CDK2 complex

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:2j9m, PDBe:2j9m, PDBj:2j9m
PDBsum	2j9m
PubMed	17131463
UniProt	P24941\|CDK2_HUMAN Cyclin-dependent kinase 2 (Gene Name=CDK2)

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