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2BDP
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BU of 2bdp by Molmil
CRYSTAL STRUCTURE OF BACILLUS DNA POLYMERASE I FRAGMENT COMPLEXED TO 9 BASE PAIRS OF DUPLEX DNA
Descriptor: DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*GP*C)-3'), DNA (5'-D(P*AP*GP*CP*AP*TP*CP*AP*TP*GP*C)-3'), MAGNESIUM ION, ...
Authors:Kiefer, J.R, Mao, C, Beese, L.S.
Deposit date:1997-11-17
Release date:1999-01-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
4BDP
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BU of 4bdp by Molmil
CRYSTAL STRUCTURE OF BACILLUS DNA POLYMERASE I FRAGMENT COMPLEXED TO 11 BASE PAIRS OF DUPLEX DNA AFTER ADDITION OF TWO DATP RESIDUES
Descriptor: DNA (5'-D(*GP*CP*AP*TP*CP*AP*TP*GP*CP*AP*A)-3'), DNA (5'-D(*TP*AP*TP*TP*GP*CP*AP*TP*GP*AP*TP*GP*C)-3'), MAGNESIUM ION, ...
Authors:Kiefer, J.R, Mao, C, Beese, L.S.
Deposit date:1997-11-17
Release date:1999-01-13
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
3BDP
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BU of 3bdp by Molmil
DNA POLYMERASE I/DNA COMPLEX
Descriptor: DNA (5'-D(*AP*GP*CP*AP*TP*CP*AP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*GP*CP*2DT)-3'), PROTEIN (DNA POLYMERASE I), ...
Authors:Kiefer, J.R, Mao, C, Beese, L.S.
Deposit date:1997-11-17
Release date:1999-01-13
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
1XWL
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BU of 1xwl by Molmil
BACILLUS STEAROTHERMOPHILUS (NEWLY IDENTIFIED STRAIN AS YET UNNAMED) DNA POLYMERASE FRAGMENT
Descriptor: DNA POLYMERASE I, SULFATE ION
Authors:Kiefer, J.R, Mao, C, Beese, L.S.
Deposit date:1998-07-22
Release date:1999-01-13
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of a thermostable Bacillus DNA polymerase I large fragment at 2.1 A resolution.
Structure, 5, 1997
1CVU
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BU of 1cvu by Molmil
CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, ...
Authors:Kiefer, J.R, Pawlitz, J.L, Moreland, K.T, Stegeman, R.A, Gierse, J.K, Stevens, A.M, Goodwin, D.C, Rowlinson, S.W, Marnett, L.J, Stallings, W.C, Kurumbail, R.G.
Deposit date:1999-08-24
Release date:2000-05-16
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
1DDX
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BU of 1ddx by Molmil
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID, ...
Authors:Kiefer, J.R, Pawlitz, J.L, Moreland, K.T, Stegeman, R.A, Gierse, J.K, Stevens, A.M, Goodwin, D.C, Rowlinson, S.W, Marnett, L.J, Stallings, W.C, Kurumbail, R.G.
Deposit date:1999-11-11
Release date:2000-05-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
6PFM
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BU of 6pfm by Molmil
Crystal structure of GDC-0927 bound to estrogen receptor alpha
Descriptor: (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Zbieg, J.R, Labadie, S.S, Li, J, Ray, N.C, Ortwine, D.
Deposit date:2019-06-21
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
4WPF
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BU of 4wpf by Molmil
Crystal structure of RORc in complex with a phenyl sulfonamide agonist
Descriptor: N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS
Authors:Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G.
Deposit date:2014-10-18
Release date:2015-01-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.202 Å)
Cite:Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
6PET
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BU of 6pet by Molmil
Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha
Descriptor: (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, CHLORIDE ION, ...
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Wang, X, Zbieg, J, Labadie, S.S, Zhang, B, Li, J, Liang, W.
Deposit date:2019-06-20
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.203 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
6WOK
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BU of 6wok by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 6
Descriptor: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S.
Deposit date:2020-04-24
Release date:2020-07-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.309 Å)
Cite:Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Acs Med.Chem.Lett., 11, 2020
6XE4
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BU of 6xe4 by Molmil
BTK Fluorocyclopropyl amide inhibitor, Compound 25
Descriptor: (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
Authors:Kiefer, J.R, Crawford, J.J, Lee, W, Eigenbrot, C, Yu, C.
Deposit date:2020-06-11
Release date:2020-07-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity.
Acs Med.Chem.Lett., 11, 2020
6UYA
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BU of 6uya by Molmil
Crystal structure of Compound 19 bound to IRAK4
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION
Authors:Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S.
Deposit date:2019-11-12
Release date:2019-11-20
Last modified:2020-04-01
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity.
Acs Med.Chem.Lett., 11, 2020
8EW6
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BU of 8ew6 by Molmil
Anti-human CD8 VHH complex with CD8 alpha
Descriptor: Anti-CD8 alpha VHH, T-cell surface glycoprotein CD8 alpha chain
Authors:Kiefer, J.R, Williams, S, Davies, C.W, Koerber, J.T, Sriraman, S.K, Yin, Y.P.
Deposit date:2022-10-21
Release date:2022-11-23
Last modified:2023-02-01
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:Development of an 18 F-labeled anti-human CD8 VHH for same-day immunoPET imaging.
Eur J Nucl Med Mol Imaging, 50, 2023
8EXL
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BU of 8exl by Molmil
Crystal structure of PI3K-alpha in complex with taselisib
Descriptor: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.989 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXO
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BU of 8exo by Molmil
Crystal structure of PI3K-alpha in complex with compound 19
Descriptor: 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXU
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BU of 8exu by Molmil
Crystal structure of PI3K-alpha in complex with compound 30
Descriptor: (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXV
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BU of 8exv by Molmil
Crystal structure of PI3K-alpha in complex with compound 32
Descriptor: N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
7MSA
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BU of 7msa by Molmil
GDC-9545 in complex with estrogen receptor alpha
Descriptor: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F.
Deposit date:2021-05-10
Release date:2021-06-02
Last modified:2021-09-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
7SEG
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BU of 7seg by Molmil
Crystal structure of the complex of CD16A bound by an anti-CD16A Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Kiefer, J.R, Wallweber, H.A, Polson, A.G.
Deposit date:2021-09-30
Release date:2021-11-24
Last modified:2022-04-20
Method:X-RAY DIFFRACTION (2.156 Å)
Cite:A BCMA/CD16A bispecific innate cell engager for the treatment of multiple myeloma.
Leukemia, 36, 2022
3LN0
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BU of 3ln0 by Molmil
Structure of compound 5c-S bound at the active site of COX-2
Descriptor: (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L.
Deposit date:2010-02-01
Release date:2010-10-27
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
6O8U
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BU of 6o8u by Molmil
Crystal structure of IRAK4 in complex with compound 23
Descriptor: GLYCEROL, Interleukin-1 receptor-associated kinase 4, N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, ...
Authors:Kiefer, J.R, Yu, C, Drobnick, J, Bryan, M.C, Lupardus, P.J.
Deposit date:2019-03-12
Release date:2019-05-22
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
6DF6
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BU of 6df6 by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab
Descriptor: (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
Deposit date:2018-05-14
Release date:2019-02-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
6DFN
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BU of 6dfn by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa
Descriptor: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ...
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
Deposit date:2018-05-15
Release date:2019-02-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
5V9P
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BU of 5v9p by Molmil
Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A
Descriptor: Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ...
Authors:Kiefer, J.R, Liang, J, Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5V9T
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Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48)
Descriptor: Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ...
Authors:Kiefer, J.R, Liang, J, Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017

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