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4K9H
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BU of 4k9h by Molmil
Bace-1 inhibitor complex
Descriptor: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1
Authors:Jordan, S.R.
Deposit date:2013-04-19
Release date:2013-07-10
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4K8S
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BU of 4k8s by Molmil
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
Descriptor: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1
Authors:Jordan, S.R.
Deposit date:2013-04-18
Release date:2013-07-10
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4LY9
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BU of 4ly9 by Molmil
Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate
Descriptor: (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R.
Deposit date:2013-07-30
Release date:2013-11-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors.
Nature, 504, 2013
4OP3
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BU of 4op3 by Molmil
Human GKRP bound to AMG-5112 and Sorbitol-6-phosphate
Descriptor: (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-02-04
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
4OHP
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BU of 4ohp by Molmil
Human GKRP bound to AMG-3227 and S6P
Descriptor: 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-01-17
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
4OP1
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BU of 4op1 by Molmil
GKRP bound to AMG0556 and Sorbitol-6-Phosphate
Descriptor: (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-02-04
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
4OHK
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BU of 4ohk by Molmil
Human GKRP bound to AMG-2526 and S6P
Descriptor: (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-01-17
Release date:2014-10-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
4OHM
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BU of 4ohm by Molmil
Human GKRP bound to AMG-0771 and sorbitol-6-phosphate
Descriptor: (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-01-17
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
4OP2
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BU of 4op2 by Molmil
GKRP bound to AMG-0471 and Sorbitol-6-Phosphate
Descriptor: (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-02-04
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis.
J.Med.Chem., 58, 2015
4OLH
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BU of 4olh by Molmil
Human GKRP Bound to AMG5106 and Sorbitol-6-Phosphate
Descriptor: 2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-01-23
Release date:2014-07-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket.
J.Med.Chem., 57, 2014
4OHO
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BU of 4oho by Molmil
Human GKRP bound to AMG-2668
Descriptor: 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-01-17
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N'-arylpiperazine series.
J.Med.Chem., 57, 2014
1CGL
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BU of 1cgl by Molmil
Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide, ...
Authors:Lovejoy, B, Cleasby, A, Hassell, A.M, Longley, K, Luther, M.A, Weigl, D, Mcgeehan, G, Mcelroy, A.B, Drewry, D, Lambert, M.H, Jordan, S.R.
Deposit date:1993-11-17
Release date:1995-02-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor.
Science, 263, 1994
1CGF
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BU of 1cgf by Molmil
CRYSTAL STRUCTURES OF RECOMBINANT 19-KDA HUMAN FIBROBLAST COLLAGENASE COMPLEXED TO ITSELF
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, ZINC ION
Authors:Lovejoy, B, Hassell, A.M, Luther, M.A, Weigl, D, Jordan, S.R.
Deposit date:1994-02-03
Release date:1995-03-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of recombinant 19-kDa human fibroblast collagenase complexed to itself.
Biochemistry, 33, 1994
1CGE
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BU of 1cge by Molmil
CRYSTAL STRUCTURES OF RECOMBINANT 19-KDA HUMAN FIBROBLAST COLLAGENASE COMPLEXED TO ITSELF
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, ZINC ION
Authors:Lovejoy, B, Hassell, A.M, Luther, M.A, Weigl, D, Jordan, S.R.
Deposit date:1994-02-03
Release date:1995-03-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of recombinant 19-kDa human fibroblast collagenase complexed to itself.
Biochemistry, 33, 1994
3BYZ
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BU of 3byz by Molmil
2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors
Descriptor: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Zhang, J, Jordan, S.R, Li, V.
Deposit date:2008-01-16
Release date:2008-02-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice.
J.Med.Chem., 51, 2008
1Y5M
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BU of 1y5m by Molmil
The crystal structure of murine 11b-hydroxysteroid dehydrogenase: an important therapeutic target for diabetes
Descriptor: Corticosteroid 11-beta-dehydrogenase, isozyme 1, N-OCTANE, ...
Authors:Zhang, J, Osslund, T.D, Plant, M.H, Clogston, C.L, Nybo, R.E, Xiong, F, Delaney, J.M, Jordan, S.R.
Deposit date:2004-12-02
Release date:2005-05-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of Murine 11-Hydroxysteroid Dehydrogenase 1: An Important Therapeutic Target for Diabetes
Biochemistry, 44, 2005
4MSU
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BU of 4msu by Molmil
Human GKRP bound to AMG-6861 and Sorbitol-6-phosphate
Descriptor: 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:Ashton, K.S, Andrews, K.L, Bryan, M.C, Chen, J, Chen, K, Chen, M, Chmait, S, Croghan, M, Cupples, R, Fotsch, C, Helmering, J, Jordan, S.R, Kurzeja, R.J, Michelsen, K, Pennington, L.D, Poon, S.F, Sivits, G, Van, G, Vonderfecht, S.L, Wahl, R.C, Zhang, J, Lloyd, D.J, Hale, C, St Jean, D.J.
Deposit date:2013-09-18
Release date:2014-03-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 1. Discovery of a Novel Tool Compound for in Vivo Proof-of-Concept.
J.Med.Chem., 57, 2014
4MQU
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BU of 4mqu by Molmil
Human GKRP complexed to AMG-3969 and S6P
Descriptor: 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L.
Deposit date:2013-09-16
Release date:2014-05-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
4MRO
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BU of 4mro by Molmil
Human GKRP bound to AMG-5980 and S6P
Descriptor: 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ...
Authors:St Jean, D.J, Ashton, K.S, Bartberger, M.D, Chen, J, Chmait, S, Cupples, R, Galbreath, E, Helmering, J, Jordan, S.R, Liu, L, Kunz, K, Michelsen, K, Nishimura, N, Pennington, L.D, Poon, S.F, Sivits, G, Stec, M.M, Tamayo, N, Van, G, Yang, K, Norman, M.H, Fotsch, C, LLoyd, D.J, Hale, C.
Deposit date:2013-09-17
Release date:2014-05-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles.
J.Med.Chem., 57, 2014
4PX5
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BU of 4px5 by Molmil
Human GKRP bound to AMG-0696 and Sorbitol-6-phosphate
Descriptor: D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4PX3
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BU of 4px3 by Molmil
Human GKRP bound to AMG-3295 and Sorbitol-6-phosphate
Descriptor: D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4PX2
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BU of 4px2 by Molmil
Human GKRP bound to AMG2882 and Sorbitol-6-Phosphate
Descriptor: D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-03-21
Release date:2015-05-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery and Structure Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding
To be Published
4PXS
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BU of 4pxs by Molmil
Human GKRP bound to AMG-0265 (N-[(R)-(2-CHLOROPHENYL){7-[4-(2-HYDROXYPROPAN-2-YL) PYRIDIN-2-YL]-1-BENZOTHIOPHEN-2-YL}METHYL]CYCLOPROPANESULFONAMIDE) and Sorbitol-6-phosphate
Descriptor: D-SORBITOL-6-PHOSPHATE, GLYCEROL, Glucokinase regulatory protein, ...
Authors:Jordan, S.R, Chmait, S.
Deposit date:2014-03-24
Release date:2015-03-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disruptors of GK-GKRP Binding.
To be Published
1A1A
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BU of 1a1a by Molmil
C-SRC (SH2 DOMAIN WITH C188A MUTATION) COMPLEXED WITH ACE-FORMYL PHOSPHOTYR-GLU-(N,N-DIPENTYL AMINE)
Descriptor: ACE-FORMYL PHOSPHOTYR-GLU-(N,N-DIPENTYL AMINE), C-SRC TYROSINE KINASE
Authors:Shewchuk, L, Jordan, S.
Deposit date:1997-12-10
Release date:1998-04-08
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Peptide ligands of pp60(c-src) SH2 domains: a thermodynamic and structural study.
Biochemistry, 36, 1997
1A08
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BU of 1a08 by Molmil
C-SRC (SH2 DOMAIN) COMPLEXED WITH ACE-DIFLUORO PHOSPHOTYR-GLU-(N,N-DIPENTYL AMINE)
Descriptor: ACE-DIFLUORO PHOSPHOTYR-GLU-(N,N-DIPENTYL AMINE), C-SRC TYROSINE KINASE
Authors:Shewchuk, L, Jordan, S.
Deposit date:1997-12-09
Release date:1998-04-08
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Peptide ligands of pp60(c-src) SH2 domains: a thermodynamic and structural study.
Biochemistry, 36, 1997

 

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