Structure of PDB 4rj3 Chain A Binding Site BS01

Receptor Information
>4rj3 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLPSTAIREISLLKE
LNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSY
LFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVR
TYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDS
EIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDE
DGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPH
Ligand information
Ligand ID3QS
InChIInChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
InChIKeyBYMFSZLMPVZBJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC5)cn3
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2
ACDLabs 12.01n1ccc(nc1N2CCC(OC)CC2)Nc3ncc4c(c3)n(cc4)C5CCCC5
FormulaC22 H28 N6 O
Name1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBLCHEMBL3354189
DrugBank
ZINCZINC000219082815
PDB chain4rj3 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4rj3 Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		I10 A31 K33 F80 L83 H84 D86 L134 D145
Binding residue
(residue number reindexed from 1)		I10 A31 K33 F73 L76 H77 D79 L127 D138
Annotation score1
Binding affinityMOAD: ic50=93nM
PDBbind-CN: -logKd/Ki=7.03,IC50=93nM
BindingDB: IC50=93nM
Enzymatic activity
Catalytic site (original residue number in PDB) D127 K129 Q131 N132 D145 T158 T165
Catalytic site (residue number reindexed from 1) D120 K122 Q124 N125 D138 T151 T158
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:4rj3, PDBe:4rj3, PDBj:4rj3
PDBsum4rj3
PubMed25383627
UniProtP24941|CDK2_HUMAN Cyclin-dependent kinase 2 (Gene Name=CDK2)

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