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Structure paper

TitleAnthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Journal, issue, pagesEur. J. Med. Chem., Vol. 234, Page 114270-114270, Year 2022
Publish dateDec 1, 2021 (structure data deposition date)
AuthorsNain-Perez, A. / Foller Fuchtbauer, A. / Haversen, L. / Lulla, A. / Gao, C. / Matic, J. / Monjas, L. / Rodriguez, A. / Brear, P. / Kim, W. ...Nain-Perez, A. / Foller Fuchtbauer, A. / Haversen, L. / Lulla, A. / Gao, C. / Matic, J. / Monjas, L. / Rodriguez, A. / Brear, P. / Kim, W. / Hyvonen, M. / Boren, J. / Mardinoglu, A. / Uhlen, M. / Grotli, M.
External linksEur. J. Med. Chem. / PubMed:35290845
MethodsX-ray diffraction
Resolution1.685 - 2.354 Å
Structure data

PDB-5sc8:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 17
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5sc9:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 29
Method: X-RAY DIFFRACTION / Resolution: 1.685 Å

PDB-5sca:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 36
Method: X-RAY DIFFRACTION / Resolution: 1.918 Å

PDB-5scb:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 28
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5scc:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 57
Method: X-RAY DIFFRACTION / Resolution: 1.885 Å

PDB-5scd:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 58
Method: X-RAY DIFFRACTION / Resolution: 2.041 Å

PDB-5sce:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 55
Method: X-RAY DIFFRACTION / Resolution: 2.147 Å

PDB-5scf:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 99
Method: X-RAY DIFFRACTION / Resolution: 2.185 Å

PDB-5scg:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 101
Method: X-RAY DIFFRACTION / Resolution: 1.937 Å

PDB-5sch:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 100
Method: X-RAY DIFFRACTION / Resolution: 2.089 Å

PDB-5sci:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 105
Method: X-RAY DIFFRACTION / Resolution: 2.155 Å

PDB-5scj:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 106
Method: X-RAY DIFFRACTION / Resolution: 2.354 Å

PDB-5sck:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 42
Method: X-RAY DIFFRACTION / Resolution: 1.717 Å

PDB-5scl:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 1
Method: X-RAY DIFFRACTION / Resolution: 2.134 Å

PDB-5sdt:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 15
Method: X-RAY DIFFRACTION / Resolution: 1.944 Å

PDB-7qdn:
Structure of human liver pyruvate kinase from which the B domain has been deleted
Method: X-RAY DIFFRACTION / Resolution: 1.695 Å

PDB-7qzu:
Structure of liver pyruvate kinase in complex with anthraquinone derivative 47
Method: X-RAY DIFFRACTION / Resolution: 1.964 Å

Chemicals

ChemComp-FBP:
1,6-di-O-phosphono-beta-D-fructofuranose / Fructose 1,6-bisphosphate

ChemComp-OXL:
OXALATE ION / Oxalate

ChemComp-E6K:
5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid

ChemComp-MG:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER / Water

ChemComp-I7K:
1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid

ChemComp-I7N:
N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid

ChemComp-I7V:
(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid

ChemComp-I8Q:
4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

ChemComp-I8U:
3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

ChemComp-I8Y:
3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

ChemComp-I91:
N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine

ChemComp-I99:
(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid

ChemComp-I9C:
methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate

ChemComp-I9F:
dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate

ChemComp-I9K:
(2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid

ChemComp-I9N:
1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione

ChemComp-AZN:
ALIZARIN RED / Alizarin

ChemComp-I9Q:
N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine

ChemComp-OXD:
OXALIC ACID / Oxalic acid

ChemComp-NA:
Unknown entry

ChemComp-I4L:
(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE inhibitor / Pyruvate kinase / active site / inhibition / TRANSFERASE / TRANSFERASE-TRANSFERASE inhibitor complex / PKL / GLYCOLYSIS

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