Structure of PDB 7oqo Chain A Binding Site BS01

Receptor Information
>7oqo Chain A (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFPPQWICCDIRYLDVSILGKFAVVMADPPWDIGTLTDDEMRRLNIPVLQ
DDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIHWLNHG
KEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPGTR
KIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGII
Ligand information
Ligand ID0BA
InChIInChI=1S/C29H38N6O3/c1-19(2)24-28(8-3-9-28)16-35(24)14-20-5-6-21(23(36)13-20)27(37)31-15-29(38)10-4-12-34(17-29)26-22-7-11-30-25(22)32-18-33-26/h5-7,11,13,18-19,24,36,38H,3-4,8-10,12,14-17H2,1-2H3,(H,31,37)(H,30,32,33)/t24-,29+/m0/s1
InChIKeyKWHHOOQYPVRBOP-PWUYWRBVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
CACTVS 3.385CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN(C4)c5c6cc[nH]c6ncn5)O
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4)c5c6cc[nH]c6ncn5)O
FormulaC29 H38 N6 O3
Name2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7oqo 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7oqo Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Resolution3.35 Å
Binding residue
(original residue number in PDB)		C376 D377 I378 D395 P396 G407 L409 W431 V432 S511 F534 R536 G548 N549 Q550
Binding residue
(residue number reindexed from 1)		C9 D10 I11 D28 P29 G34 L36 W58 V59 S132 F155 R157 G169 N170 Q171
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7oqo, PDBe:7oqo, PDBj:7oqo
PDBsum7oqo
PubMed
UniProtQ86U44|MTA70_HUMAN N6-adenosine-methyltransferase catalytic subunit (Gene Name=METTL3)

[Back to BioLiP]