Structure of PDB 4yur Chain A Binding Site BS01

Receptor Information
>4yur Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGEKIEDFKVGNLLGKGSFAGVYRAESIHTGLEVAIKMIDKKAMYKAGMV
QRVQNEVKIHCQLKHPSILELYNYFEDSNYVYLVLEMCHNGEMNRYLKNR
VKPFSENEARHFMHQIITGMLYLHSHGILHRDLTLSNLLLTRNMNIKIAD
FGLESDVWSLGCMFYTLLIGRPPFTVKNTLNKVVLADYEMPSFLSIEAKD
LIHQLLRRNPADRLSLSSVLDHPFMS
Ligand information
Ligand ID4J7
InChIInChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyHHJSKDRCUMVWKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S](=O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCOCC5
OpenEye OEToolkits 1.9.2Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc3F)S(=O)(=O)Cc4cccc(c4F)[N+](=O)[O-])N5CCOCC5)OC
ACDLabs 12.01c2c(S(=O)(=O)Cc1cccc([N+]([O-])=O)c1F)cc(c(c2)Sc3nc(c(OC)c(n3)N4CCOCC4)Nc5cc(nn5)C)F
FormulaC26 H25 F2 N7 O6 S2
Name2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
ChEMBLCHEMBL5185225
DrugBank
ZINCZINC000230585796
PDB chain4yur Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yur Cell biology. Reversible centriole depletion with an inhibitor of Polo-like kinase 4.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L18 G19 F23 R28 A39 E90 M91 C92 H93 G95 L143
Binding residue
(residue number reindexed from 1)		L14 G15 F19 R24 A35 E86 M87 C88 H89 G91 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.80,Ki=0.16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D136 T138 S140 N141 D154
Catalytic site (residue number reindexed from 1) D132 T134 S136 N137 D150
Enzyme Commision number 2.7.11.21: polo kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4yur, PDBe:4yur, PDBj:4yur
PDBsum4yur
PubMed25931445
UniProtO00444|PLK4_HUMAN Serine/threonine-protein kinase PLK4 (Gene Name=PLK4)

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