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3E64
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BU of 3e64 by Molmil
Fragment based discovery of JAK-2 inhibitors
Descriptor: 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide, Tyrosine-protein kinase JAK2
Authors:Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F.
Deposit date:2008-08-14
Release date:2008-10-14
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3E63
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BU of 3e63 by Molmil
Fragment based discovery of JAK-2 inhibitors
Descriptor: 5-phenyl-1H-indazol-3-amine, Tyrosine-protein kinase JAK2
Authors:Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F.
Deposit date:2008-08-14
Release date:2008-10-14
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3E62
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BU of 3e62 by Molmil
Fragment based discovery of JAK-2 inhibitors
Descriptor: 5-bromo-1H-indazol-3-amine, Tyrosine-protein kinase JAK2
Authors:Antonysamy, S, Fang, W, Hirst, G, Park, F, Russell, M, Smyth, L, Sprengeler, P, Stappenbeck, F, Steensma, R, Thompson, D.A, Wilson, M, Wong, M, Zhang, A, Zhang, F.
Deposit date:2008-08-14
Release date:2008-10-14
Last modified:2012-02-08
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Fragment-based discovery of JAK-2 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
2OZR
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BU of 2ozr by Molmil
MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid
Descriptor: 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID, ACETOHYDROXAMIC ACID, CALCIUM ION, ...
Authors:Johnson, A.R, Pavlovsky, A.G, Ortwine, D.F, Prior, F, Man, C.-F, Bornemeier, D.A, Banotai, C.A, Mueller, W.T, McConnell, P, Yan, C.H, Baragi, V, Lesch, C, Roark, W.H, Lie, J.J, Fasquelle, V, Wilson, M, Robertson, D, Datta, K, Guzman, R, Han, H.-K, Dyer, R.D.
Deposit date:2007-02-27
Release date:2007-07-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
J.Biol.Chem., 282, 2007
7YWY
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BU of 7ywy by Molmil
Structure of the GroEL chaperonin in complex with the CnoX chaperedoxin
Descriptor: Chaperedoxin, Chaperonin GroEL
Authors:Van der Verren, S.E, Remaut, H, Collet, J.F, Dupuy, E.
Deposit date:2022-02-15
Release date:2023-02-22
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:A molecular plugin rescues GroEL/ES substrates from pre-folding oxidation
To Be Published
6S41
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BU of 6s41 by Molmil
CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455
Descriptor: 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2
Authors:Focken, T, Maskos, K, Griessner, A, Krapp, S.
Deposit date:2019-06-26
Release date:2019-10-02
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy.
J.Med.Chem., 62, 2019
4PDJ
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BU of 4pdj by Molmil
Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+
Descriptor: DIHYDROFOLIC ACID, Dihydrofolate reductase, MANGANESE (II) ION, ...
Authors:Wan, Q, Kovalevsky, A.Y, Wilson, M, Langan, P, Dealwis, C, Bennett, B.
Deposit date:2014-04-18
Release date:2015-04-15
Last modified:2023-12-27
Method:NEUTRON DIFFRACTION (1.599 Å), X-RAY DIFFRACTION
Cite:Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography.
Proc.Natl.Acad.Sci.USA, 111, 2014
2OW9
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BU of 2ow9 by Molmil
Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor
Descriptor: ACETOHYDROXAMIC ACID, BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE, CALCIUM ION, ...
Authors:Pavlovsky, A.G.
Deposit date:2007-02-15
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
J.Biol.Chem., 282, 2007
3DNG
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BU of 3dng by Molmil
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Descriptor: (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide, CALCIUM ION, Neutrophil collagenase, ...
Authors:Pochetti, G, Montanari, R, Mazza, F.
Deposit date:2008-07-02
Release date:2009-03-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
3DPE
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BU of 3dpe by Molmil
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Descriptor: CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, Neutrophil collagenase, ...
Authors:Pochetti, G, Montanari, R, Mazza, F.
Deposit date:2008-07-08
Release date:2009-03-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
3DPF
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BU of 3dpf by Molmil
Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor
Descriptor: ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ...
Authors:Pochetti, G, Montanari, R, Mazza, F.
Deposit date:2008-07-08
Release date:2009-03-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009

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