Structure of PDB 7nhh Chain A Binding Site BS04

Receptor Information
>7nhh Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFPPQWICCDIRYLDVSILGKFAVVMADPPWDIHTLTDDEMRRLNIPVLQ
DDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIGHWLNH
GKEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPGT
RKIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGIISK
Ligand information
Ligand IDUDK
InChIInChI=1S/C25H36N6O2/c1-19-8-12-30(13-9-19)15-20-4-6-21(7-5-20)24(32)27-16-25(33)10-3-11-31(17-25)23-14-22(26-2)28-18-29-23/h4-7,14,18-19,33H,3,8-13,15-17H2,1-2H3,(H,27,32)(H,26,28,29)/t25-/m1/s1
InChIKeyWWAIRFCQIINAHC-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NC)O
CACTVS 3.385CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2
OpenEye OEToolkits 2.0.7CC1CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O
CACTVS 3.385CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2
FormulaC25 H36 N6 O2
Name(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide;
~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7nhh Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nhh Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D377 I378 D395 L409 W431 E481 S511 K513 F534 N549
Binding residue
(residue number reindexed from 1)		D10 I11 D28 L36 W58 E103 S133 K135 F156 N171
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:7nhh, PDBe:7nhh, PDBj:7nhh
PDBsum7nhh
PubMed
UniProtQ86U44|MTA70_HUMAN N6-adenosine-methyltransferase catalytic subunit (Gene Name=METTL3)

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