Structure of PDB 5wfc Chain B Binding Site BS09

Receptor Information
>5wfc Chain B (length=769) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWTVDKIASALSVLAEEVPQNHSRLVNFLLEETEKRAPQPRHLSKTDPFA
HMKSKAIDGVPTMDVKFKQHSGEYGKSRNSGRRFQYPVVCIKPDREPVPI
YYFHHAEIRKNILALNSQLNPRSQKIAKRAQAEYAATLAPYLEPWLRKLN
IEGCTKSNLIRFMASQPESDDSMTPQQKSNLLDTYSDDMGSPQAVRNASM
FTEAWDRVFNDQSKLRRVALRDILMLDKNVEPIFDNKRAKLMQKVIDALG
SYTTLGCLICFSHDCEHGEIERDNQKRCFSLEEIGGLMPSLRRKWAAQIE
QHPPCRNECYRIHGVPPWSENEVGTLEWMFATIGYSQTLRPECFVGAILG
RPCWDVHRKLQEIPKQKSLPWYDRRKKQLMSDWADATITHEHAVRELFAP
CHHDGPCTAANGCPCASAGTHPVLCERFCLCTAEECPLKFTGCACHSSGK
TCLQRQGRPCICVQLNRECDPTLCKGCGARERADPENAYDEVLHSTGCQN
VALQRGAAKAVVLGKSQLEACGYGLFAAEDIEEGEFVIEYTGELISHDEG
VRREHRRGSFLFTLLEQEGIWVDAAIYGNLSRYINHATDGNIMPKIMYVN
HEWRIKFTAIKDIKAGEELFFNYGDNFPNLTKKLPLLVPKTTQPLFDPLS
KVQLLPGQPLPQHPIDDSWLLLKHRDNLQDFIDLRPEEKEFLQEWDAFIL
RRHISSEQYLPRYFLRFVREKADWLVSKRSRGEEFSKLVATLLARRVLPE
RVVIEATQVLNDARGRLRE
Ligand information
Ligand IDA97
InChIInChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
InChIKeyULNXAWLQFZMIHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C
OpenEye OEToolkits 2.0.6CCCC1=C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccnc(c4)N5CCN(CC5)C
ACDLabs 12.01c4(c2ccnc(N1CCN(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=O)c5c(c4)n(C(C)C)nc5
FormulaC31 H39 N7 O2
NameN-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
ChEMBLCHEMBL2204995
DrugBank
ZINCZINC000095564006
PDB chain5wfc Chain B Residue 8009 [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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PDB5wfc An Evolutionarily Conserved Structural Platform for PRC2 Inhibition by a Class of Ezh2 Inhibitors.
Resolution2.282 Å
Binding residue
(original residue number in PDB)		I302 Y303 Y304 H307 G808 Y809 R843 R877 Y878
Binding residue
(residue number reindexed from 1)		I100 Y101 Y102 H105 G522 Y523 R557 R582 Y583
Annotation score1
Binding affinityMOAD: ic50=12.5uM
PDBbind-CN: -logKd/Ki=4.90,IC50=12.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Biological Process
GO:0006338 chromatin remodeling

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5wfc, PDBe:5wfc, PDBj:5wfc
PDBsum5wfc
PubMed29904056
UniProtG0RYC6;
G0SDW4

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