Structure of PDB 7sfc Chain A Binding Site BS07

Receptor Information
>7sfc Chain A (length=842) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RISWVGEAVKTDGKKSYYKKVCIDAETLEVGDCVSVIPDDSSKPLYLARV
TALWEDSSNGQMFHAHWFCAGTDTVLGATSDPLELFLVDECEDMQLSYIH
SKVKVIYKAPSENWAMEGGMDPESLLEGDDGKTYFYQLWYDQDYARFESP
PKTQPTEDNKFKFCVSCARLAEMRQKEIPRVLEQLEDLDSRVLYYSATKN
GILYRVGDGVYLPPEAFTFNIKLSSPVKRPRKEPVDEDLYPEHYRKYSDY
IKGSNLDAPEPYRIGRIKEIFCPKKSNGRPNETDIKIRVNKFYRPENTHK
STPASYHADINLLYWSDEEAVVDFKAVQGRCTVEYGEDLPECVQVYSMGG
PNRFYFLEAYNAKSKSFEDPPNHARSKLPKLRTLDVFSGCGGLSEGFHQA
GISDTLWAIEMWDPAAQAFRLNNPGSTVFTEDCNILLKLVMAGETTNSRG
QRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYY
RPRFFLLENVRNFVSFKRSMVLKLTLRCLVRMGYQCTFGVLQAGQYGVAQ
TRRRAIILAAAPGEKLPLFPEPLHVFAPRACQLSVVVDDKKFVSNITRLS
SGPFRTITVRDTMSDLPEVRNGASALEISYNGEPQSWFQRQLRGAQYQPI
LRDHICKDMSALVAARMRHIPLAPGSDWRDLPNIEVRLSDGTMARKLRYT
HHDRKNGRSSSGALRGVCSCVEAGKACDPAARQFNTLIPWCLPHTGNRHN
HWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQG
FPDTYRLFGNILDKHRQVGNAVPPPLAKAIGLEIKLCMLAKA
Ligand information
Ligand IDI67
InChIInChI=1S/C25H31N7OS/c1-3-20-21(13-26)24(32-10-4-9-31(2)11-12-32)30-25(22(20)14-27)34-17-19-7-5-18(6-8-19)16-29-23(33)15-28/h5-8H,3-4,9-12,15-17,28H2,1-2H3,(H,29,33)
InChIKeyQPLFMVVUDGWTPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N
ACDLabs 12.01CN1CCCN(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c(CC)c1C#N
FormulaC25 H31 N7 O S
NameN-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
ChEMBL
DrugBank
ZINC
PDB chain7sfc Chain C Residue 101 [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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PDB7sfc Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Q1227 G1228 S1230 K1535
Binding residue
(residue number reindexed from 1)		Q469 G470 S472 K777
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.37: DNA (cytosine-5-)-methyltransferase.
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7sfc, PDBe:7sfc, PDBj:7sfc
PDBsum7sfc
PubMed35395178
UniProtP26358|DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Gene Name=DNMT1)

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