Structure of PDB 7ni9 Chain A Binding Site BS01

Receptor Information
>7ni9 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]
LFPPQWICCDIRYLDVSILGKFAVVMADPPWDIGTLTDDEMRRLNIPVLQ
DDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIGHWLNH
GKEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPGT
RKIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGIISK
Ligand information
Ligand IDUEW
InChIInChI=1S/C34H44N6O2/c1-25(2)31-33(14-6-15-33)22-40(31)20-27-10-12-28(13-11-27)32(41)36-21-34(42)16-7-17-39(23-34)30-18-29(37-24-38-30)35-19-26-8-4-3-5-9-26/h3-5,8-13,18,24-25,31,42H,6-7,14-17,19-23H2,1-2H3,(H,36,41)(H,35,37,38)/t31-,34+/m0/s1
InChIKeyHVTLFMVGWJQMMA-AFPLUKJUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(cc3)C(=O)NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O
CACTVS 3.385CC(C)[CH]1N(Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
CACTVS 3.385CC(C)[C@@H]1N(Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)CN1Cc3ccc(cc3)C(=O)NCC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O
FormulaC34 H44 N6 O2
NameN-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((S)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide;
~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7ni9 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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PDB7ni9 Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C376 D377 I378 R379 D395 G407 L409 V432 T433 E481 S511 F534 G548 N549 Q550
Binding residue
(residue number reindexed from 1)		C9 D10 I11 R12 D28 G34 L36 V59 T60 E103 S133 F156 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:7ni9, PDBe:7ni9, PDBj:7ni9
PDBsum7ni9
PubMed
UniProtQ86U44|MTA70_HUMAN N6-adenosine-methyltransferase catalytic subunit (Gene Name=METTL3)

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