Structure of PDB 6x9j Chain A Binding Site BS04

Receptor Information
>6x9j 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]
NRISWVGEAVKTDGKKSYYKKVCIDAETLEVGDCVSVIPDDSSKPLYLAR
VTALWEDSSNGQMFHAHWFCAGTDTVLGATSDPLELFLVDECEDMQLSYI
HSKVKVIYKAPSENWAMEGGMDPESLLEGDDGKTYFYQLWYDQDYARFES
PPKTQPTEDNKFKFCVSCARLAEMRQKEIPRVLEQLEDLDSRVLYYSATK
NGILYRVGDGVYLPPEAFTFNIKLSSPVKRPRKEPVDEDLYPEHYRKYSD
YIKGSNLDAPEPYRIGRIKEIFCPKKSNGRPNETDIKIRVNKFYRPENTH
KSTPASYHADINLLYWSDEEAVVDFKAVQGRCTVEYGEDLPECVQVYSMG
GPNRFYFLEAYNAKSKSFEDPPNHARKLPKLRTLDVFSGCGGLSEGFHQA
GISDTLWAIEMWDPAAQAFRLNNPGSTVFTEDCNILLKLVMAGETTNSRG
QRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYY
RPRFFLLENVRNFVSFKRSMVLKLTLRCLVRMGYQCTFGVLQAGQYGVAQ
TRRRAIILAAAPGEKLPLFPEPLHVFAPRACQLSVVVDDKKFVSNITRLS
SGPFRTITVRDTMSDLPEVRNGASALEISYNGEPQSWFQRQLRGAQYQPI
LRDHICKDMSALVAARMRHIPLAPGSDWRDLPNIEVRLSDGTMARKLRYT
HHDRKNGRSSSGALRGVCSCVEAGKACDPAARQFNTLIPWCLPHTGNRHN
HWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQG
FPDTYRLFGNILDKHRQVGNAVPPPLAKAIGLEIKLCMLAKA
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6x9j Chain A Residue 1702 [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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PDB6x9j Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		H793 C820 C893 C896
Binding residue
(residue number reindexed from 1)		H65 C92 C165 C168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C1226 E1266 R1310 R1312
Catalytic site (residue number reindexed from 1) C468 E508 R552 R554
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:6x9j, PDBe:6x9j, PDBj:6x9j
PDBsum6x9j
PubMed34790902
UniProtP26358|DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Gene Name=DNMT1)

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