Structure of PDB 5vcw Chain A Binding Site BS01

Receptor Information
>5vcw Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFK
VRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQA
WEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHS
QGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAP
ELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTA
GLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand ID93J
InChIInChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
InChIKeyWVUNYSQLFKLYNI-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
ACDLabs 12.01c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N
CACTVS 3.385CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
CACTVS 3.385CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
FormulaC24 H23 Cl F N5 O2
Name(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
ChEMBLCHEMBL607707
DrugBankDB05524
ZINCZINC000000602803
PDB chain5vcw Chain A Residue 401 [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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PDB5vcw Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L116 K139 V171 T187 C190 G191 P192 Q196 F240
Binding residue
(residue number reindexed from 1)		L40 K63 V95 T111 C114 G115 P116 Q120 F164
Annotation score1
Binding affinityMOAD: Kd=1105nM
PDBbind-CN: -logKd/Ki=5.96,Kd=1105nM
BindingDB: Kd=2900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D233 K235 N238 D251 D270
Catalytic site (residue number reindexed from 1) D157 K159 N162 D175 D194
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vcw, PDBe:5vcw, PDBj:5vcw
PDBsum5vcw
PubMed28792760
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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