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1AW5
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BU of 1aw5 by Molmil
5-AMINOLEVULINATE DEHYDRATASE FROM SACCHAROMYCES CEREVISIAE
Descriptor: 5-AMINOLEVULINATE DEHYDRATASE, ZINC ION
Authors:Erskine, P.T, Cooper, J.B, Wood, S.P.
Deposit date:1997-10-09
Release date:1998-10-21
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:X-ray structure of 5-aminolaevulinate dehydratase, a hybrid aldolase.
Nat.Struct.Biol., 4, 1997
4X8C
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BU of 4x8c by Molmil
Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147
Descriptor: CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
Authors:Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J.
Deposit date:2014-12-10
Release date:2015-01-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Nat.Chem.Biol., 11, 2015
4X8G
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BU of 4x8g by Molmil
Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199
Descriptor: CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
Authors:Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J.
Deposit date:2014-12-10
Release date:2015-01-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.29 Å)
Cite:Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Nat.Chem.Biol., 11, 2015
2XUE
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BU of 2xue by Molmil
CRYSTAL STRUCTURE OF JMJD3
Descriptor: 2-OXOGLUTARIC ACID, FE (III) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ...
Authors:Chung, C, Rowland, P, Mosley, J, Thomas, P.J.
Deposit date:2010-10-19
Release date:2011-12-28
Last modified:2012-08-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
5FP8
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BU of 5fp8 by Molmil
Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- ylmethylaminopyridine-4-carboxylic acid
Descriptor: 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPB
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BU of 5fpb by Molmil
Crystal structure of human KDM4D in complex with 2-1H-pyrazol-4-yloxy- 3H,4H-pyrido-3,4-d-pyrimidin-4-one
Descriptor: 2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP7
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BU of 5fp7 by Molmil
Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- yl methylaminopyridine-4-carboxylic acid
Descriptor: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-11-09
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.
J. Med. Chem., 59, 2016
5FP4
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BU of 5fp4 by Molmil
Crystal structure of human KDM4D in complex with 3-(4- phenylbutanamido)pyridine-4-carboxylic acid
Descriptor: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP3
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BU of 5fp3 by Molmil
Cell penetrant inhibitors of the JMJD2 (KDM4) and JARID1 (KDM5) families of histone lysine demethylases
Descriptor: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, BICINE, COBALT (II) ION, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP9
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BU of 5fp9 by Molmil
Crystal structure of human KDM4D in complex with 3-aminopyridine-4- carboxylic acid
Descriptor: 3-AMINOPYRIDINE-4-CARBOXYLIC ACID, COBALT (II) ION, GLYCEROL, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPA
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BU of 5fpa by Molmil
Crystal structure of human KDM4D in complex with 3H,4H-pyrido-3,4-d- pyrimidin-4-one
Descriptor: 3H-pyrido[3,4-d]pyrimidin-4-one, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
Authors:Chung, C.
Deposit date:2015-11-27
Release date:2016-01-27
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
1QHR
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BU of 1qhr by Molmil
NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
Descriptor: 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN
Authors:Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A.
Deposit date:1999-05-26
Release date:2000-05-31
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template.
Biochemistry, 38, 1999
7A16
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BU of 7a16 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2229238A (COMPOUND 43)
Descriptor: 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A15
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BU of 7a15 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2224863A (COMPOUND 42)
Descriptor: 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A13
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BU of 7a13 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK1978537A (COMPOUND 27)
Descriptor: 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A14
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BU of 7a14 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2218325A (COMPOUND 32)
Descriptor: 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
7A12
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BU of 7a12 by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GW557358X (COMPOUND 9)
Descriptor: 5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Thorpe, J.H.
Deposit date:2020-08-11
Release date:2020-09-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Bioorg.Med.Chem.Lett., 30, 2020
4ASK
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BU of 4ask by Molmil
CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1
Descriptor: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ...
Authors:Chung, C, Mosley, J, Liddle, J.
Deposit date:2012-05-01
Release date:2012-07-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
5OSB
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BU of 5osb by Molmil
GLIC-GABAAR alpha1 chimera crystallized in complex with THDOC at pH4.5
Descriptor: ACETATE ION, CHLORIDE ION, Proton-gated ion channel,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1, ...
Authors:Laverty, D.C, Gold, M.G, Smart, T.G.
Deposit date:2017-08-17
Release date:2017-10-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Crystal structures of a GABAA-receptor chimera reveal new endogenous neurosteroid-binding sites.
Nat. Struct. Mol. Biol., 24, 2017
4EZH
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BU of 4ezh by Molmil
the crystal structure of KDM6B bound with H3K27me3 peptide
Descriptor: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
Authors:Cheng, Z.J, Patel, D.J.
Deposit date:2012-05-02
Release date:2012-08-08
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
4EZ4
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BU of 4ez4 by Molmil
free KDM6B structure
Descriptor: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
Authors:Cheng, Z.J, Patel, D.J.
Deposit date:2012-05-02
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
4EYU
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BU of 4eyu by Molmil
The free structure of the mouse C-terminal domain of KDM6B
Descriptor: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
Authors:Cheng, Z.J, Patel, D.J.
Deposit date:2012-05-01
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
1QJ6
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BU of 1qj6 by Molmil
Novel Covalent Active Site Thrombin Inhibitors
Descriptor: 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN
Authors:Jhoti, H, Cleasby, A.
Deposit date:1999-06-22
Release date:2000-06-22
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
1QJ7
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BU of 1qj7 by Molmil
Novel Covalent Active Site Thrombin Inhibitors
Descriptor: 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN
Authors:Jhoti, H, Cleasby, A.
Deposit date:1999-06-22
Release date:2000-06-22
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
1QJ1
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BU of 1qj1 by Molmil
Novel Covalent Active Site Thrombin Inhibitors
Descriptor: 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN
Authors:Jhoti, H, Cleasby, A.
Deposit date:1999-06-21
Release date:2000-06-22
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999

 

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