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1CVI
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BU of 1cvi by Molmil
CRYSTAL STRUCTURE OF HUMAN PROSTATIC ACID PHOSPHATASE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ...
Authors:Jakob, C.G, Lewinski, K, Kuciel, R, Ostrowski, W, Lebioda, L.
Deposit date:1999-08-23
Release date:1999-08-31
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of human prostatic acid phosphatase .
Prostate, 42, 2000
4PGA
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BU of 4pga by Molmil
GLUTAMINASE-ASPARAGINASE FROM PSEUDOMONAS 7A
Descriptor: AMMONIUM ION, GLUTAMINASE-ASPARAGINASE, SULFATE ION
Authors:Jakob, C.G, Lewinski, K, Lacount, M.W, Roberts, J, Lebioda, L.
Deposit date:1997-01-14
Release date:1997-07-23
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Ion binding induces closed conformation in Pseudomonas 7A glutaminase-asparaginase (PGA): crystal structure of the PGA-SO4(2-)-NH4+ complex at 1.7 A resolution.
Biochemistry, 36, 1997
4HJJ
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BU of 4hjj by Molmil
Structure Reveals Function of the Dual Variable Domain Immunoglobulin (DVD-Ig) Molecule
Descriptor: Anti-IL12 Anti-IL18 DFab Heavy Chain, Anti-IL12 Anti-IL18 DFab Light Chain, CHLORIDE ION, ...
Authors:Jakob, C.G, Edalji, R, Judge, R.A, DiGiammarino, E, Li, Y, Gu, J, Ghayur, T.
Deposit date:2012-10-12
Release date:2013-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure reveals function of the dual variable domain immunoglobulin (DVD-Ig[TM]) molecule
MAbs, 5, 2013
6BL0
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BU of 6bl0 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11
Descriptor: (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL1
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BU of 6bl1 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13
Descriptor: (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL2
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BU of 6bl2 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15
Descriptor: 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKZ
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Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3
Descriptor: (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKX
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BU of 6bkx by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1
Descriptor: (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKY
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BU of 6bky by Molmil
Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2
Descriptor: (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
7LJE
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BU of 7lje by Molmil
Discovery of Spirohydantoins as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases
Descriptor: 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide, Histone acetyltransferase p300
Authors:Jakob, C.G.
Deposit date:2021-01-29
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.607 Å)
Cite:Discovery of spirohydantoins as selective, orally bioavailable inhibitors of p300/CBP histone acetyltransferases.
Bioorg.Med.Chem.Lett., 39, 2021
9BHK
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BU of 9bhk by Molmil
MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
Descriptor: 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer
Authors:Jakob, C.G, Gurbani, D, Qiu, W.
Deposit date:2024-04-20
Release date:2024-10-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.106 Å)
Cite:Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.
J.Med.Chem., 67, 2024
9BHI
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BU of 9bhi by Molmil
Crystal structure of the MerTK kinase domain with SA4488
Descriptor: (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide, CHLORIDE ION, Mer tyrosine kinase domain
Authors:Jakob, C.G, Qui, W, Jain, R.
Deposit date:2024-04-20
Release date:2024-10-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery of A-910, a Highly Potent and Orally Bioavailable Dual MerTK/Axl-Selective Tyrosine Kinase Inhibitor.
J.Med.Chem., 67, 2024
9BHJ
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BU of 9bhj by Molmil
MerTK in complex with small molecule 6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
Descriptor: 6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer
Authors:Jakob, C.G, Qiu, W.
Deposit date:2024-04-20
Release date:2024-10-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.294 Å)
Cite:Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.
J.Med.Chem., 67, 2024
6NCN
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BU of 6ncn by Molmil
Fragment-based Discovery of an apoE4 Stabilizer
Descriptor: 1-(3-chlorophenyl)cyclobutane-1-carboximidamide, Apolipoprotein E
Authors:Jakob, C.G, Qiu, W.
Deposit date:2018-12-11
Release date:2019-04-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
6NCO
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BU of 6nco by Molmil
Fragment-based Discovery of an apoE4 Stabilizer
Descriptor: 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E
Authors:Jakob, C.G, Qiu, W.
Deposit date:2018-12-11
Release date:2019-04-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.707 Å)
Cite:Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
5U8A
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BU of 5u8a by Molmil
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Descriptor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-14
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U6D
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BU of 5u6d by Molmil
Polycomb protein EED in complex with inhibitor: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
Descriptor: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide, Polycomb protein EED
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-07
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5CPR
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BU of 5cpr by Molmil
The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity
Descriptor: 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine, Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ...
Authors:Jakob, C.G, Upadhyay, A.K, Sun, C.
Deposit date:2015-07-21
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.
Nat. Chem. Biol., 13, 2017
5U69
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BU of 5u69 by Molmil
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
Descriptor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-07
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U8F
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BU of 5u8f by Molmil
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Descriptor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-14
Release date:2017-03-15
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.343 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5K0M
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BU of 5k0m by Molmil
Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED
Descriptor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C.
Deposit date:2016-05-17
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
5KJ2
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The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer
Descriptor: Histone acetyltransferase p300, N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide, SODIUM ION
Authors:Jakob, C.G, Qiu, W, Edalji, R.P, Sun, C.
Deposit date:2016-06-17
Release date:2017-09-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.
Nature, 550, 2017
2AM1
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BU of 2am1 by Molmil
sp protein ligand 1
Descriptor: 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE, GLYCEROL, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, ...
Authors:Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R.
Deposit date:2005-08-08
Release date:2006-01-24
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
2AM2
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BU of 2am2 by Molmil
sp protein ligand 2
Descriptor: 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein
Authors:Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R.
Deposit date:2005-08-08
Release date:2006-01-24
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
1RSD
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BU of 1rsd by Molmil
DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide
Descriptor: 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE, Dihydroneopterin aldolase
Authors:Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004

 

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