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2X7O
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BU of 2x7o by Molmil
Crystal structure of TGFbRI complexed with an indolinone inhibitor
Descriptor: (3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-6-CARBOXAMIDE, TGF-BETA RECEPTOR TYPE I
Authors:Roth, G.J, Heckel, A, Brandl, T, Grauert, M, Hoerer, S, Kley, J.T, Schnapp, G, Baum, P, Mennerich, D, Schnapp, A, Park, J.E.
Deposit date:2010-03-03
Release date:2010-10-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Design, Synthesis and Evaluation of Indolinones as Inhibitors of the Transforming Growth Factor Beta Receptor I (Tgfbri)
J.Med.Chem., 53, 2010
1PRE
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BU of 1pre by Molmil
PROAEROLYSIN
Descriptor: PROAEROLYSIN
Authors:Parker, M.W, Buckley, J.T, Postma, J.P.M, Tucker, A.D, Tsernoglou, D.
Deposit date:1995-09-15
Release date:1996-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the Aeromonas toxin proaerolysin in its water-soluble and membrane-channel states.
Nature, 367, 1994
9FHE
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BU of 9fhe by Molmil
hKHK-C in complex with BI-9787 (pH 5.5)
Descriptor: (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase
Authors:Ebenhoch, R, Pautsch, A.
Deposit date:2024-05-27
Release date:2024-09-04
Method:X-RAY DIFFRACTION (2.313 Å)
Cite:Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
9FHD
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BU of 9fhd by Molmil
hKHK-C in fomplex with BI-9787
Descriptor: (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase, SULFATE ION
Authors:Ebenhoch, R, Pautsch, A.
Deposit date:2024-05-27
Release date:2024-09-04
Method:X-RAY DIFFRACTION (1.845 Å)
Cite:Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
8OME
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BU of 8ome by Molmil
Crystal structure of hKHK-A in complex with compound-4
Descriptor: Ketohexokinase, compound
Authors:Ebenhoch, R, Pautsch, A.
Deposit date:2023-03-31
Release date:2023-09-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
8OMD
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BU of 8omd by Molmil
Crystal structure of mKHK in complex with compound-4
Descriptor: Ketohexokinase, compound
Authors:Ebenhoch, R, Pautsch, A.
Deposit date:2023-03-31
Release date:2023-09-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
8OMF
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BU of 8omf by Molmil
Crystal structure of hKHK-C in complex with compound-4
Descriptor: Ketohexokinase, SULFATE ION, compound
Authors:Ebenhoch, R, Pautsch, A.
Deposit date:2023-03-31
Release date:2023-09-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
8OMG
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BU of 8omg by Molmil
Crystal structure of mKHK (apo)
Descriptor: Ketohexokinase
Authors:Ebenhoch, E, Pautsch, P.
Deposit date:2023-03-31
Release date:2023-09-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
8OMJ
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BU of 8omj by Molmil
hKHK-C in complex with compound 28
Descriptor: Ketohexokinase, SULFATE ION, [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid
Authors:Pautsch, A, Ebenhoch, R.
Deposit date:2023-03-31
Release date:2024-07-10
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.978 Å)
Cite:Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
8OMK
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BU of 8omk by Molmil
hKHK-C in complex with ADP & fructose 1-phosphate
Descriptor: 1-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, Ketohexokinase, ...
Authors:Ebenhoch, R, Pautsch, A.
Deposit date:2023-03-31
Release date:2024-01-10
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
3C0N
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BU of 3c0n by Molmil
Crystal structure of the proaerolysin mutant Y221G at 2.2 A
Descriptor: Aerolysin
Authors:Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G.
Deposit date:2008-01-21
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism.
Nat.Chem.Biol., 9, 2013
3C0O
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BU of 3c0o by Molmil
Crystal structure of the proaerolysin mutant Y221G complexed with mannose-6-phosphate
Descriptor: 6-O-phosphono-alpha-D-mannopyranose, ACETATE ION, Aerolysin
Authors:Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G.
Deposit date:2008-01-21
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism.
Nat.Chem.Biol., 9, 2013
3C0M
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BU of 3c0m by Molmil
Crystal structure of the proaerolysin mutant Y221G
Descriptor: Aerolysin
Authors:Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G.
Deposit date:2008-01-21
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism.
Nat.Chem.Biol., 9, 2013
3G4O
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BU of 3g4o by Molmil
Crystal structure of the activated aerolysin mutant H132N
Descriptor: Aerolysin
Authors:Pernot, L, Schiltz, M, van der Goot, G.
Deposit date:2009-02-04
Release date:2010-02-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Dual chaperone role of the C-terminal propeptide in folding and oligomerization of the pore-forming toxin aerolysin.
Plos Pathog., 7, 2011
3G4N
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BU of 3g4n by Molmil
Crystal structure of the activated aerolysin mutant H132D
Descriptor: Aerolysin
Authors:Pernot, L, Schiltz, M, van der Goot, G.
Deposit date:2009-02-04
Release date:2010-02-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dual chaperone role of the C-terminal propeptide in folding and oligomerization of the pore-forming toxin aerolysin.
Plos Pathog., 7, 2011

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