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Structure paper

TitleTuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Journal, issue, pagesEur. J. Med. Chem., Vol. 250, Page 115177-115177, Year 2023
Publish dateDec 18, 2022 (structure data deposition date)
AuthorsNain-Perez, A. / Nilsson, O. / Lulla, A. / Haversen, L. / Brear, P. / Liljenberg, S. / Hyvonen, M. / Boren, J. / Grotli, M.
External linksEur. J. Med. Chem. / PubMed:36753880
MethodsX-ray diffraction
Resolution1.655 - 2.774 Å
Structure data

PDB-7frv:
Structure of liver pyruvate kinase in complex with allosteric modulator 3
Method: X-RAY DIFFRACTION / Resolution: 2.004 Å

PDB-7frw:
Structure of liver pyruvate kinase in complex with allosteric modulator 4
Method: X-RAY DIFFRACTION / Resolution: 1.737 Å

PDB-7frx:
Structure of liver pyruvate kinase in complex with allosteric modulator 5
Method: X-RAY DIFFRACTION / Resolution: 1.847 Å

PDB-7fry:
Structure of liver pyruvate kinase in complex with allosteric modulator 6
Method: X-RAY DIFFRACTION / Resolution: 1.958 Å

PDB-7frz:
Structure of liver pyruvate kinase in complex with allosteric modulator 7
Method: X-RAY DIFFRACTION / Resolution: 2.085 Å

PDB-7fs0:
Structure of liver pyruvate kinase in complex with allosteric modulator 8
Method: X-RAY DIFFRACTION / Resolution: 2.412 Å

PDB-7fs1:
Structure of liver pyruvate kinase in complex with allosteric modulator 11
Method: X-RAY DIFFRACTION / Resolution: 1.863 Å

PDB-7fs2:
Structure of liver pyruvate kinase in complex with allosteric modulator 13
Method: X-RAY DIFFRACTION / Resolution: 2.374 Å

PDB-7fs3:
Structure of liver pyruvate kinase in complex with allosteric modulator 15
Method: X-RAY DIFFRACTION / Resolution: 1.655 Å

PDB-7fs4:
Structure of liver pyruvate kinase in complex with allosteric modulator 16
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-7fs5:
Structure of liver pyruvate kinase in complex with allosteric modulator 17
Method: X-RAY DIFFRACTION / Resolution: 2.182 Å

PDB-7fs6:
Structure of liver pyruvate kinase in complex with allosteric modulator 18
Method: X-RAY DIFFRACTION / Resolution: 2.241 Å

PDB-7fs7:
Structure of liver pyruvate kinase in complex with allosteric modulator 20
Method: X-RAY DIFFRACTION / Resolution: 2.774 Å

PDB-7fs8:
Structure of liver pyruvate kinase in complex with allosteric modulator 21
Method: X-RAY DIFFRACTION / Resolution: 2.098 Å

PDB-7fs9:
Structure of liver pyruvate kinase in complex with allosteric modulator 22
Method: X-RAY DIFFRACTION / Resolution: 1.721 Å

PDB-7fsa:
Structure of liver pyruvate kinase in complex with allosteric modulator 24
Method: X-RAY DIFFRACTION / Resolution: 1.909 Å

PDB-7fsb:
Structure of liver pyruvate kinase in complex with allosteric modulator 41
Method: X-RAY DIFFRACTION / Resolution: 2.495 Å

PDB-7fsc:
Structure of liver pyruvate kinase in complex with allosteric modulator 42
Method: X-RAY DIFFRACTION / Resolution: 1.855 Å

PDB-7fsd:
Structure of liver pyruvate kinase in complex with allosteric modulator 44
Method: X-RAY DIFFRACTION / Resolution: 1.769 Å

Chemicals

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

ChemComp-OXL:
OXALATE ION

ChemComp-MG:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-OD5:
4,4'-sulfonyldi(benzene-1,2-diol)

ChemComp-HOH:
WATER

ChemComp-OA0:
(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione

ChemComp-O88:
N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide

ChemComp-Y0T:
N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide

ChemComp-O99:
3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide

ChemComp-O8X:
3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide

ChemComp-O8F:
(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide

ChemComp-O7X:
(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide

ChemComp-O9I:
N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide

ChemComp-O9R:
4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide

ChemComp-O8O:
(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione

ChemComp-Y3Z:
(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione

ChemComp-OAT:
N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide

ChemComp-O7F:
4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol

ChemComp-OB0:
4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol

ChemComp-OCU:
(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol

ChemComp-OE0:
N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide

ChemComp-ODL:
N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide

ChemComp-OD9:
(1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Pyruvate kinase / active site / inhibition

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