Structure of PDB 7x9d Chain A Binding Site BS01

Receptor Information
>7x9d Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRRRPIRVLSLFDGIATGYLVLKELGIKVGKYVASEVCEESIAVGTVKHE
GNIKYVNDVRNITKKNIEEWGPFDLVIGGSPCNDLSNVNPARKGLYEGTG
RLFFEFYHLLNYSRPKEGDDRPFFWMFENVVAMKVGDKRDISRFLECNPV
MIDAIKVSAAHRARYFWGNLPGMNRPVIASKNDKLELQDCLEYNRIAKLK
KVQTITTKSNQLFPVVMNGKEDVLWCTELERIFGFPVHYTDVSNMGRGAR
QKLLGRSWSVPVIRHLFAPLKDYFACE
Ligand information
Ligand IDHRM
InChIInChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
InChIKeyBXNJHAXVSOCGBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC
CACTVS 3.341COc1ccc2c([nH]c3c(C)nccc23)c1
ACDLabs 10.04n3ccc2c1c(cc(OC)cc1)nc2c3C
FormulaC13 H12 N2 O
Name7-METHOXY-1-METHYL-9H-BETA-CARBOLINE;
7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL;
HARMINE
ChEMBLCHEMBL269538
DrugBankDB07919
ZINCZINC000018847046
PDB chain7x9d Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7x9d Mechanistic Insights into Harmine-Mediated Inhibition of Human DNA Methyltransferases and Prostate Cancer Cell Growth.
Resolution3.08 Å
Binding residue
(original residue number in PDB)		F581 E605 V606 D627 V628 P650 L671 R832
Binding residue
(residue number reindexed from 1)		F12 E36 V37 D58 V59 P81 L102 R256
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.37: DNA (cytosine-5-)-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7x9d, PDBe:7x9d, PDBj:7x9d
PDBsum7x9d
PubMed37188336
UniProtQ9UBC3|DNM3B_HUMAN DNA (cytosine-5)-methyltransferase 3B (Gene Name=DNMT3B)

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