Structure of PDB 7oql Chain A Binding Site BS01

Receptor Information
>7oql Chain A (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFPPQWICCDIRYLDVSILGKFAVVMADPPWDIGTLTDDEMRRLNIPVLQ
DDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIGHWLNH
GKEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPGT
RKIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGII
Ligand information
Ligand ID0AE
InChIInChI=1S/C37H46N6O/c1-27(2)35-36(15-7-16-36)24-43(35)22-29-13-14-31-30(19-29)11-6-12-32(31)39-23-37(44)17-8-18-42(25-37)34-20-33(40-26-41-34)38-21-28-9-4-3-5-10-28/h3-6,9-14,19-20,26-27,35,39,44H,7-8,15-18,21-25H2,1-2H3,(H,38,40,41)/p+1/t35-,37+/m0/s1
InChIKeyDAMVLLAQUZPVCW-YBZKQSBQSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)C[NH+]1Cc3ccc4c(c3)cccc4NC[C@@]5(CCCN(C5)c6cc(ncn6)NCc7ccccc7)O
CACTVS 3.385CC(C)[C@@H]1[NH+](Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)C[NH+]1Cc3ccc4c(c3)cccc4NCC5(CCCN(C5)c6cc(ncn6)NCc7ccccc7)O
FormulaC37 H47 N6 O
Name(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
ChEMBL
DrugBank
ZINC
PDB chain7oql Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oql Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D377 I378 R379 D395 G407 W431 V432 E481 S511 F534 R536 G548 N549 Q550
Binding residue
(residue number reindexed from 1)		D10 I11 R12 D28 G34 W58 V59 E103 S133 F156 R158 G170 N171 Q172
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.348: mRNA m(6)A methyltransferase.
Gene Ontology
Molecular Function
GO:0001734 mRNA m(6)A methyltransferase activity
Biological Process
GO:0001510 RNA methylation
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7oql, PDBe:7oql, PDBj:7oql
PDBsum7oql
PubMed
UniProtQ86U44|MTA70_HUMAN N6-adenosine-methyltransferase catalytic subunit (Gene Name=METTL3)

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