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Structure of PDB 4rvt Chain A Binding Site BS01

Receptor Information
>4rvt Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEEIK
LEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDLV
KNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEV
KLVDFGVNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAE
GAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRP
STEQLLKHPFIRDQPNERQVRIQLKDHIDRT
Ligand information
Ligand ID3XM
InChIInChI=1S/C17H19NO4/c1-2-3-4-5-14(20)15-16(21)13(10-18-17(15)22)11-6-8-12(19)9-7-11/h6-10,19H,2-5H2,1H3,(H2,18,21,22)
InChIKeyNUFZHWWYFUWCIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCC(=O)C1=C(C(=CNC1=O)c2ccc(cc2)O)O
CACTVS 3.385CCCCCC(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2
ACDLabs 12.01O=C(C1=C(O)C(=CNC1=O)c2ccc(O)cc2)CCCCC
FormulaC17 H19 N O4
Name3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000230506629
PDB chain4rvt 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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PDB4rvt Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V31 Y36 A52 E106 F107 C108 G109 L160 V170
Binding residue
(residue number reindexed from 1)		V18 Y23 A39 E89 F90 C91 G92 L143 V153
Annotation score1
Binding affinityMOAD: ic50=1.9uM
PDBbind-CN: -logKd/Ki=5.72,IC50=1.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D136 K138 Q140 N141 D154 T163
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rvt, PDBe:4rvt, PDBj:4rvt
PDBsum4rvt
PubMed25908259
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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