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5U9D
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BU of 5u9d by Molmil
Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library
Descriptor: (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Cuozzo, J.W, Centrella, P.A, Gikunju, D, Habeshian, S, Hupp, C.D, Keefe, A.D, Sigel, E, Soutter, H.H, Thomson, H.A, Zhang, Y, Clark, M.A.
Deposit date:2016-12-16
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.
Chembiochem, 18, 2017
5G0W
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BU of 5g0w by Molmil
InhA in complex with a DNA encoded library hit
Descriptor: (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide, ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, ...
Authors:Read, J.A, Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0T
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BU of 5g0t by Molmil
InhA in complex with a DNA encoded library hit
Descriptor: 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Read, J.A, Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0U
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BU of 5g0u by Molmil
InhA in complex with a DNA encoded library hit
Descriptor: 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Read, J.A, Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0V
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BU of 5g0v by Molmil
InhA in complex with a DNA encoded library hit
Descriptor: ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide, ...
Authors:Read, J.A, Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0S
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BU of 5g0s by Molmil
InhA in complex with a DNA encoded library hit
Descriptor: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Read, J.A, Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
2W9T
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BU of 2w9t by Molmil
Staphylococcus aureus S1:DHFR
Descriptor: DIHYDROFOLATE REDUCTASE TYPE 1
Authors:Soutter, H.H, Miller, J.R.
Deposit date:2009-01-28
Release date:2009-03-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
2W9H
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BU of 2w9h by Molmil
Wild-type Staphylococcus aureus DHFR in complex with trimethoprim
Descriptor: 1,2-ETHANEDIOL, DIHYDROFOLATE REDUCTASE, TRIMETHOPRIM
Authors:Soutter, H.H, Miller, J.R.
Deposit date:2009-01-23
Release date:2009-03-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
2W9S
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BU of 2w9s by Molmil
Staphylococcus aureus S1:DHFR in complex with trimethoprim
Descriptor: DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Soutter, H.H, Miller, J.R.
Deposit date:2009-01-28
Release date:2009-03-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
2W9G
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BU of 2w9g by Molmil
Wild-type Staphylococcus aureus DHFR in complex with NADPH and trimethoprim
Descriptor: DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRIMETHOPRIM
Authors:Soutter, H.H, Miller, J.R.
Deposit date:2009-01-23
Release date:2009-03-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim.
Proteins, 76, 2009
4E43
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BU of 4e43 by Molmil
HIV protease (PR) dimer with acetate in exo site and peptide in active site
Descriptor: ACETATE ION, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
Authors:Stout, C.D.
Deposit date:2012-03-11
Release date:2012-05-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
5KU9
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BU of 5ku9 by Molmil
Crystal structure of MCL1 with compound 1
Descriptor: (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION
Authors:Ferguson, A.D.
Deposit date:2016-07-13
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MES
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BU of 5mes by Molmil
MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29
Descriptor: (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Hargreaves, D.
Deposit date:2016-11-16
Release date:2017-01-18
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MEV
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BU of 5mev by Molmil
MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21
Descriptor: (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2016-11-16
Release date:2017-01-18
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
5UIS
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BU of 5uis by Molmil
Crystal structure of IRAK4 in complex with compound 12
Descriptor: 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIQ
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BU of 5uiq by Molmil
Crystal structure of IRAK4 in complex with compound 9
Descriptor: 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIR
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BU of 5uir by Molmil
Crystal structure of IRAK4 in complex with compound 11
Descriptor: 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIT
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BU of 5uit by Molmil
Crystal structure of IRAK4 in complex with compound 14
Descriptor: 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIU
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BU of 5uiu by Molmil
Crystal structure of IRAK4 in complex with compound 30
Descriptor: 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
3UWK
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BU of 3uwk by Molmil
Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation
Descriptor: 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION, Thymidylate kinase
Authors:Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R.
Deposit date:2011-12-02
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3UWO
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BU of 3uwo by Molmil
Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation
Descriptor: 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide, Thymidylate kinase
Authors:Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R.
Deposit date:2011-12-02
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3UXM
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BU of 3uxm by Molmil
Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation
Descriptor: 5'-deoxy-5'-fluorothymidine, MAGNESIUM ION, Thymidylate kinase
Authors:Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R.
Deposit date:2011-12-05
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
3KFR
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BU of 3kfr by Molmil
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of flap
Descriptor: 1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ...
Authors:Stout, C.D.
Deposit date:2009-10-27
Release date:2010-02-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFP
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BU of 3kfp by Molmil
HIV Protease (PR) with inhibitor TL-3 bound, and DMSOs in exo site
Descriptor: BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, Protease, ...
Authors:Stout, C.D.
Deposit date:2009-10-27
Release date:2010-02-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KF0
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BU of 3kf0 by Molmil
HIV Protease with fragment 4D9 bound
Descriptor: (1S,2S)-2-methylcyclohexanol, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
Authors:Stout, C.D, Perryman, A.L.
Deposit date:2009-10-27
Release date:2010-02-23
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010

 

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