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Structure of PDB 1urw Chain A Binding Site BS01

Receptor Information >1urw Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MENFQKVEKIGEYGVVYKARNKLTGEVVALKKITAIREISLLKELNHPNI VKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQ GLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAVVTLWYRAPEIL LGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDE VVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKR ISAKAALAHPFFQDVTKPVPHLRL

Ligand information Ligand ID I1P InChI InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27) InChIKey BBZUBCUIVIEBCP-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 10.04 O=S(=O)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c3cnc4cccnn34 OpenEye OEToolkits 1.5.0 CN(C)CCCNS(=O)(=O)c1ccc(cc1)Nc2nccc(n2)c3cnc4n3nccc4 CACTVS 3.341 CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1 Formula C21 H24 N8 O2 S Name 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-; N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE ChEMBL CHEMBL515515 DrugBank ZINC ZINC000014945899 PDB chain 1urw Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1urw Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Resolution 1.6 Å Binding residue (original residue number in PDB) I10 A31 F80 F82 L83 H84 Q85 D86 K89 L134 D145 Binding residue (residue number reindexed from 1) I10 A29 F67 F69 L70 H71 Q72 D73 K76 L121 D132 Annotation score 1 Binding affinity MOAD: ic50<0.003uM PDBbind-CN: -logKd/Ki=8.52,IC50<0.003uM BindingDB: IC50=<3nM

Enzymatic activity Catalytic site (original residue number in PDB) D127 K129 Q131 N132 D145 T165 Catalytic site (residue number reindexed from 1) D114 K116 Q118 N119 D132 T141 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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