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Structure paper

TitleStructure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Journal, issue, pagesAcs Bio Med Chem Au, Year 2023
Publish dateFeb 10, 2021 (structure data deposition date)
AuthorsBedi, R.K. / Huang, D. / Li, Y. / Caflisch, A.
External linksAcs Bio Med Chem Au / Search PubMed
MethodsX-ray diffraction
Resolution1.85 - 3.35 Å
Structure data

PDB-7nhg:
Crystal structure of the human METTL3-METTL14 complex with compound ASI_M3M_041
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7nhh:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ002
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7nhi:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ004
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7nhj:
Crystal structure of the human METTL3-METTL14 complex with compound DHU_M3M_154
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-7nhv:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ016
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-7ni7:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ031
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7ni8:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ040a
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7ni9:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ058
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7nia:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ059a
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7nid:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ078
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7oed:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ019a
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7oee:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ019b
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-7oef:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ038
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-7oeg:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ040b
Method: X-RAY DIFFRACTION / Resolution: 2.79 Å

PDB-7oeh:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ059b
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-7oei:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ083
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-7oej:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ090
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7oek:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ091
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7oel:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ097
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7oem:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ120
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7oql:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ094
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7oqo:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ111
Method: X-RAY DIFFRACTION / Resolution: 3.35 Å

PDB-7oqp:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ113
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-UDQ:
N-[[(3R)-3-Hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-MG:
Unknown entry

ChemComp-UDK:
(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide

ChemComp-UE2:
(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide

ChemComp-UDW:
(S)-3-(((6-(3-(hydroxymethyl)piperidin-1-yl)pyrimidin-4-yl)amino)methyl)benzenesulfonamide

ChemComp-UE5:
(R)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)benzamide

ChemComp-UEH:
(R)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-N-((3-hydroxy-1-(6-((3-(methylcarbamoyl)benzyl)amino)pyrimidin-4-yl)piperidin-3-yl)methyl)benzamide

ChemComp-UEE:
(R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide

ChemComp-UEW:
N-(((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

ChemComp-UEQ:
4-[[(3R)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ChemComp-UEZ:
(R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol

ChemComp-VB5:
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

ChemComp-VB2:
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

ChemComp-VAT:
4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ChemComp-6IK:
4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ChemComp-V9W:
(3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol

ChemComp-V9T:
4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

ChemComp-VAQ:
4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ChemComp-VA8:
~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide

ChemComp-VB8:
4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

ChemComp-0AE:
(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

ChemComp-0BA:
2-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

ChemComp-0BH:
N-[[(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

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / METTL3 / METTL14 / M6A / Inhibitor / Complex

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