Structure of PDB 7oqp Chain A Binding Site BS01

Receptor Information
>7oqp 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]
LFPPQWICCDIRYLDVSILGKFAVVMADPPWDIPYGTLTDDEMRRLNIPV
LQDDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIHWLN
HGKEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPG
TRKIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGIIS
Ligand information
Ligand ID0BH
InChIInChI=1S/C36H44N6O3S/c1-24(2)33-35(11-4-12-35)21-42(33)19-25-8-9-28(29(43)16-25)34(44)38-20-36(45)13-5-14-41(22-36)32-17-31(39-23-40-32)37-18-26-6-3-7-30-27(26)10-15-46-30/h3,6-10,15-17,23-24,33,43,45H,4-5,11-14,18-22H2,1-2H3,(H,38,44)(H,37,39,40)/t33-,36+/m0/s1
InChIKeyFQPKMDSGULSMPX-MSEJLTFDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O
CACTVS 3.385CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
CACTVS 3.385CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
FormulaC36 H44 N6 O3 S
NameN-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7oqp Chain A Residue 601 [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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PDB7oqp Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C376 D377 I378 R379 D395 G407 T408 W431 V432 E481 S511 F534 R536 G548 N549 Q550
Binding residue
(residue number reindexed from 1)		C9 D10 I11 R12 D28 G36 T37 W60 V61 E104 S134 F157 R159 G171 N172 Q173
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:7oqp, PDBe:7oqp, PDBj:7oqp
PDBsum7oqp
PubMed
UniProtQ86U44|MTA70_HUMAN N6-adenosine-methyltransferase catalytic subunit (Gene Name=METTL3)

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