Structure of PDB 4aua Chain A

Receptor sequence

>4auaA (length=256) Species: 9606 (Homo sapiens) [Search protein sequence]

QQYECVAEIGEGAGKVFKARDLKNGGRFVALKRSTIREVAVLRHLETFEH
PNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLR
GLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLATLWYRAPEVLLQSS
YATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPR
DVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSAL
SHPYFQ

3D structure

PDB

4aua Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.

Chain

Resolution

2.31 Å

3D
structure

Catalytic site residues are labeled in the structure
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Enzymatic activity

Catalytic site (original residue number in PDB)	D145 K147 Q149 N150 D163 T182
Catalytic site (residue number reindexed from 1)	D114 K116 Q118 N119 D132 T137
Enzyme Commision number	2.7.11.22: cyclin-dependent kinase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	4AU	A	I19 A41 E99 H100 V101 D102 Q103 D104 L152	I9 A30 E68 H69 V70 D71 Q72 D73 L121	MOAD: ic50=7.2uM PDBbind-CN: -logKd/Ki=5.14,IC50=7.2uM BindingDB: IC50=7200nM

Gene Ontology

	Molecular Function
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:0030332	cyclin binding
GO:0098770	FBXO family protein binding
GO:0106310	protein serine kinase activity

	Biological Process
GO:0000082	G1/S transition of mitotic cell cycle
GO:0000122	negative regulation of transcription by RNA polymerase II
GO:0001954	positive regulation of cell-matrix adhesion
GO:0002244	hematopoietic progenitor cell differentiation
GO:0003323	type B pancreatic cell development
GO:0006468	protein phosphorylation
GO:0007165	signal transduction
GO:0007219	Notch signaling pathway
GO:0008285	negative regulation of cell population proliferation
GO:0009615	response to virus
GO:0010389	regulation of G2/M transition of mitotic cell cycle
GO:0010468	regulation of gene expression
GO:0010628	positive regulation of gene expression
GO:0014002	astrocyte development
GO:0016310	phosphorylation
GO:0021542	dentate gyrus development
GO:0021670	lateral ventricle development
GO:0030097	hemopoiesis
GO:0030154	cell differentiation
GO:0033077	T cell differentiation in thymus
GO:0042063	gliogenesis
GO:0042127	regulation of cell population proliferation
GO:0043697	cell dedifferentiation
GO:0045596	negative regulation of cell differentiation
GO:0045638	negative regulation of myeloid cell differentiation
GO:0045646	regulation of erythrocyte differentiation
GO:0045656	negative regulation of monocyte differentiation
GO:0045668	negative regulation of osteoblast differentiation
GO:0045786	negative regulation of cell cycle
GO:0048146	positive regulation of fibroblast proliferation
GO:0048699	generation of neurons
GO:0050680	negative regulation of epithelial cell proliferation
GO:0051301	cell division
GO:0051726	regulation of cell cycle
GO:0060218	hematopoietic stem cell differentiation
GO:1902036	regulation of hematopoietic stem cell differentiation
GO:2000145	regulation of cell motility
GO:2000773	negative regulation of cellular senescence

	Cellular Component
GO:0000307	cyclin-dependent protein kinase holoenzyme complex
GO:0001726	ruffle
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005813	centrosome
GO:0005829	cytosol
GO:0005856	cytoskeleton
GO:0042995	cell projection
GO:0097131	cyclin D1-CDK6 complex
GO:0097132	cyclin D2-CDK6 complex
GO:0097133	cyclin D3-CDK6 complex

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:4aua, PDBe:4aua, PDBj:4aua
PDBsum	4aua
PubMed	24900493
UniProt	Q00534\|CDK6_HUMAN Cyclin-dependent kinase 6 (Gene Name=CDK6)

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