4BDP
 
 | | 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
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1XWL
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3BDP
 | | 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
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2BDP
 | | 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: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
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1CVU
 | | 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: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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1DDX
 | | 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: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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5K4L
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3EZR
 | | CDK-2 with indazole inhibitor 17 bound at its active site | | Descriptor: | 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2 | | Authors: | Kiefer, J.R, Day, J.E, Caspers, N.L, Mathis, K.J, Kretzmer, K.K, Weinberg, R.A, Reitz, B.A, Stegeman, R.A, Trujillo, J.I, Huang, W, Thorarensen, A, Xing, L, Wrightstone, A, Christine, L, Compton, R, Li, X. | | Deposit date: | 2008-10-23 | | Release date: | 2009-02-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
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3F5X
 | | CDK-2-Cyclin complex with indazole inhibitor 9 bound at its active site | | Descriptor: | 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2, Cyclin-A2, ... | | Authors: | Kiefer, J.R, Day, J.E, Caspers, N.L, Mathis, K.J, Kretzmer, K.K, Weinberg, R.A, Reitz, B.A, Stegeman, R.A, Trujillo, J.I, Huang, W, Thorarensen, A, Xing, L, Wrightstone, A, Christine, L, Compton, R, Li, X. | | Deposit date: | 2008-11-04 | | Release date: | 2009-02-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg.Med.Chem.Lett., 19, 2009
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3EZV
 | | CDK-2 with indazole inhibitor 9 bound at its active site | | Descriptor: | 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2 | | Authors: | Kiefer, J.R, Day, J.E, Caspers, N.L, Mathis, K.J, Kretzmer, K.K, Weinberg, R.A, Reitz, B.A, Stegeman, R.A, Trujillo, J.I, Huang, W, Thorarensen, A, Xing, L, Wrightstone, A, Christine, L, Compton, R, Li, X. | | Deposit date: | 2008-10-23 | | Release date: | 2009-02-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
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9NBS
 | | Structure of HPK1 with compound R2 | | Descriptor: | (1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kiefer, J.R, Walters, B.T, Wang, W, Wu, P, Duo, Y. | | Deposit date: | 2025-02-14 | | Release date: | 2025-06-25 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions.
J.Chem.Inf.Model., 65, 2025
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9N9X
 | | Structure of HPK1 with C5 bound at its active site | | Descriptor: | (1R,2S)-2-cyanocyclopentyl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate, 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase kinase 1, ... | | Authors: | Kiefer, J.R, Wang, W, Wu, P, Walters, B.T, Dou, Y. | | Deposit date: | 2025-02-11 | | Release date: | 2025-06-25 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions.
J.Chem.Inf.Model., 65, 2025
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9NC2
 | | Structure of HPK1 with compound C3 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase kinase kinase kinase 1, ... | | Authors: | Kiefer, J.R, Walters, B.T, Wang, W, Wu, P, Duo, Y. | | Deposit date: | 2025-02-14 | | Release date: | 2025-06-25 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions.
J.Chem.Inf.Model., 65, 2025
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9NAC
 | | Structure of HPK1 with C4 bound at its active site | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3H)-one, ... | | Authors: | Kiefer, J.R, Wang, W, Wu, P, Walters, B.T, Dou, Y. | | Deposit date: | 2025-02-11 | | Release date: | 2025-06-25 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions.
J.Chem.Inf.Model., 65, 2025
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9MDZ
 | | anti-IL23R VHH | | Descriptor: | GLYCEROL, anti-IL23R VHH | | Authors: | Kiefer, J.R, Koerber, J.T, Ota, N, Davies, C, Wallweber, H.A. | | Deposit date: | 2024-12-05 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Engineering a protease-stable, oral single-domain antibody to inhibit IL-23 signaling.
Proc.Natl.Acad.Sci.USA, 122, 2025
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9MFG
 | | Complex of IL23 receptor and VHH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-alpha-D-mannopyranose-(1-3)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kiefer, J.R, Wallweber, H.A, Koerber, J.T, Ota, N, Davies, C. | | Deposit date: | 2024-12-09 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Engineering a protease-stable, oral single-domain antibody to inhibit IL-23 signaling.
Proc.Natl.Acad.Sci.USA, 122, 2025
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | Deposit date: | 2023-11-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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6PFM
 | | 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
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7MSA
 | | 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: | 2024-05-22 | | 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
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6PET
 | | 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: | 2024-04-03 | | 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
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5CEH
 | | Structure of histone lysine demethylase KDM5A in complex with selective inhibitor | | Descriptor: | 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Lysine-specific demethylase 5A, NICKEL (II) ION, ... | | Authors: | Kiefer, J.R, Vinogradova, M. | | Deposit date: | 2015-07-06 | | Release date: | 2016-05-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | An inhibitor of KDM5 demethylases reduces survival of drug-tolerant cancer cells.
Nat.Chem.Biol., 12, 2016
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5CEI
 | | Crystal structure of CDK8:Cyclin C complex with compound 22 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide, Cyclin-C, ... | | Authors: | Kiefer, J.R, Schneider, E.V, Maskos, K, Koehler, M.F.T. | | Deposit date: | 2015-07-06 | | Release date: | 2016-02-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells.
Acs Med.Chem.Lett., 7, 2016
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1PXX
 | | CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC 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, Rowlinson, S.W, Prusakiewicz, J.J, Pawlitz, J.L, Kozak, K.R, Kalgutkar, A.S, Stallings, W.C, Marnett, L.J, Kurumbail, R.G. | | Deposit date: | 2003-07-07 | | Release date: | 2003-09-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
J.Biol.Chem., 278, 2003
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6XE4
 | | 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
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6UYA
 | | 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: | 2024-11-06 | | 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
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