Structure of PDB 6p6k Chain A Binding Site BS05

Receptor Information
>6p6k Chain A (length=424) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLKVEKFATANRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRC
LLGKKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCPRYPPDSVRL
LGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHF
MREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLL
NHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLR
DQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQ
VLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRT
MEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTH
GREHSLIEDLILLLEECDANIRAS
Ligand information
Ligand IDL0J
InChIInChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)
InChIKeyAMCHZZBLDUVCGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3
ACDLabs 12.01C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O
CACTVS 3.385NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
FormulaC14 H22 N4 O4 S
NameN-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
ChEMBLCHEMBL4467253
DrugBank
ZINC
PDB chain6p6k Chain A Residue 508 [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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PDB6p6k Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		N181 F183 T184 C186 M190 Y239 Y257 V368
Binding residue
(residue number reindexed from 1)		N177 F179 T180 C182 M186 Y235 Y253 V364
Annotation score1
Binding affinityBindingDB: IC50=1421nM
Enzymatic activity
Enzyme Commision number 2.1.1.354: [histone H3]-lysine(4) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0000978 RNA polymerase II cis-regulatory region sequence-specific DNA binding
GO:0000993 RNA polymerase II complex binding
GO:0001162 RNA polymerase II intronic transcription regulatory region sequence-specific DNA binding
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0042054 histone methyltransferase activity
GO:0046872 metal ion binding
GO:0140939 histone H4 methyltransferase activity
GO:0140954 histone H3K36 dimethyltransferase activity
GO:0140999 histone H3K4 trimethyltransferase activity
Biological Process
GO:0006325 chromatin organization
GO:0006334 nucleosome assembly
GO:0014904 myotube cell development
GO:0032259 methylation
GO:0045184 establishment of protein localization
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0071549 cellular response to dexamethasone stimulus
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6p6k, PDBe:6p6k, PDBj:6p6k
PDBsum6p6k
PubMed32071679
UniProtQ9H7B4|SMYD3_HUMAN Histone-lysine N-methyltransferase SMYD3 (Gene Name=SMYD3)

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