3DP9
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![BU of 3dp9 by Molmil](/molmil-images/mine/3dp9) | Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin A | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol, IODIDE ION, MTA/SAH nucleosidase | Authors: | Ho, M, Gutierrez, J.A, Crowder, T, Rinaldo-Matthis, A, Almo, S.C, Schramm, V.L. | Deposit date: | 2008-07-07 | Release date: | 2009-03-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Transition state analogs of 5'-methylthioadenosine nucleosidase disrupt quorum sensing. Nat.Chem.Biol., 5, 2009
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3D0O
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![BU of 3d0o by Molmil](/molmil-images/mine/3d0o) | |
3D4P
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![BU of 3d4p by Molmil](/molmil-images/mine/3d4p) | |
5KRE
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![BU of 5kre by Molmil](/molmil-images/mine/5kre) | Covalent inhibitor of LYPLAL1 | Descriptor: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | Authors: | Pandit, J. | Deposit date: | 2016-07-07 | Release date: | 2016-07-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism. Acs Chem.Biol., 11, 2016
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5WBP
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![BU of 5wbp by Molmil](/molmil-images/mine/5wbp) | |
5WBM
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![BU of 5wbm by Molmil](/molmil-images/mine/5wbm) | |
5WBR
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![BU of 5wbr by Molmil](/molmil-images/mine/5wbr) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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5WBQ
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![BU of 5wbq by Molmil](/molmil-images/mine/5wbq) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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5WBO
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![BU of 5wbo by Molmil](/molmil-images/mine/5wbo) | |
5WBZ
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![BU of 5wbz by Molmil](/molmil-images/mine/5wbz) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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6W0Z
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![BU of 6w0z by Molmil](/molmil-images/mine/6w0z) | |
6W0Y
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![BU of 6w0y by Molmil](/molmil-images/mine/6w0y) | |
6W0N
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![BU of 6w0n by Molmil](/molmil-images/mine/6w0n) | Structure of KHK in complex with compound 2 | Descriptor: | 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | Authors: | Jasti, J. | Deposit date: | 2020-03-02 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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6W0W
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![BU of 6w0w by Molmil](/molmil-images/mine/6w0w) | Structure of KHK in complex with compound 3 | Descriptor: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, Ketohexokinase, SULFATE ION | Authors: | Jasti, J. | Deposit date: | 2020-03-03 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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6W0X
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![BU of 6w0x by Molmil](/molmil-images/mine/6w0x) | |
4WKB
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![BU of 4wkb by Molmil](/molmil-images/mine/4wkb) | Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A | Descriptor: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Authors: | Cameron, S.A, Thomas, K, Almo, S.C, Schramm, V.L. | Deposit date: | 2014-10-02 | Release date: | 2015-08-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Active site and remote contributions to catalysis in methylthioadenosine nucleosidases. Biochemistry, 54, 2015
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4X24
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![BU of 4x24 by Molmil](/molmil-images/mine/4x24) | Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A | Descriptor: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, TRIETHYLENE GLYCOL | Authors: | Cameron, S.A, Thomas, K, Almo, S.C, Schramm, V.L. | Deposit date: | 2014-11-25 | Release date: | 2015-08-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Active site and remote contributions to catalysis in methylthioadenosine nucleosidases. Biochemistry, 54, 2015
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5DK6
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![BU of 5dk6 by Molmil](/molmil-images/mine/5dk6) | CRYSTAL STRUCTURE OF A 5'-METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE (MTA/SAH) NUCLEOSIDASE (MTAN) FROM COLWELLIA PSYCHRERYTHRAEA 34H (CPS_4743, TARGET PSI-029300) IN COMPLEX WITH ADENINE AT 2.27 A RESOLUTION | Descriptor: | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, ADENINE, GLYCINE | Authors: | Himmel, D.M, Bhosle, R, Toro, R, Ahmed, M, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Seidel, R.D, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2015-09-03 | Release date: | 2015-11-04 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | CRYSTAL STRUCTURE OF A 5'-METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE (MTA/SAH)NUCLEOSIDASE (MTAN) FROM COLWELLIA PSYCHRERYTHRAEA 34H (CPS_4743, TARGET PSI-029300) IN COMPLEX WITH ADENINE AT 2.27 A RESOLUTION To be published
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