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4XUD

Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1ACatechol O-methyltransferasepolymer21824259.91UniProt (P21964)
Pfam (PF01596)
In PDB
Homo sapiens (Human)
2A[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acidnon-polymer307.11Chemie (43H)
3AMAGNESIUM IONnon-polymer24.31Chemie (MG)
4AS-ADENOSYLMETHIONINEnon-polymer398.41Chemie (SAM)
5A2-(N-MORPHOLINO)-ETHANESULFONIC ACIDnon-polymer195.21Chemie (MES)
6waterwater18.0162Chemie (HOH)
Sequence modifications
A: 48 - 265 (UniProt: P21964)
PDBExternal DatabaseDetails
Ala 51Met 51engineered mutation
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight24259.9
Non-Polymers*Number of molecules4
Total formula weight925.1
All*Total formula weight25185.0
*Water molecules are not included.

223532

PDB entries from 2024-08-07

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