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6YTY
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BU of 6yty by Molmil
CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2)
分子名称: (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3
著者Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-04-24
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
2C3K
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Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
分子名称: 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A.
登録日2005-10-10
公開日2005-11-23
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2C3J
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Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
分子名称: DEBROMOHYMENIALDISINE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFITE ION
著者Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A.
登録日2005-10-10
公開日2005-11-23
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
6Z7F
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BU of 6z7f by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ...
著者Chung, C.
登録日2020-05-30
公開日2020-07-29
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.605 Å)
主引用文献Design and Synthesis of a Highly Selective andIn Vivo-Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
J.Med.Chem., 63, 2020
6RQ3
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BU of 6rq3 by Molmil
CYP121 in complex with 2,6-dimethyl dicyclotyrosine
分子名称: (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ...
著者Poddar, H, Levy, C.
登録日2019-05-15
公開日2020-04-22
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
6Z2V
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BU of 6z2v by Molmil
CLK3 A319V mutant bound with beta-carboline KH-CARB13 (Cpd 3)
分子名称: (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ...
著者Schroeder, M, Chaikuad, A, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-05-18
公開日2020-07-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
6ZLN
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CLK1 bound with GW807982X (Cpd 8)
分子名称: 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1
著者Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-06-30
公開日2020-08-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
6PYU
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BU of 6pyu by Molmil
Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one)
分子名称: (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Lesburg, C.A, Augustin, M.A.
登録日2019-07-30
公開日2019-08-28
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
6ZB2
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C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK549
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ...
著者Chung, C.
登録日2020-06-06
公開日2020-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.282 Å)
主引用文献The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6ZJF
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BU of 6zjf by Molmil
Crystal structure of STK17B (DRAK2) in complex with AP-229
分子名称: 1,2-ETHANEDIOL, 2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
著者Chaikuad, A, Picado, A, Willson, T, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-06-28
公開日2020-07-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
8E5U
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BU of 8e5u by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 9
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-22
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8E3J
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Co-crystal structure of Chaetomium glucosidase with compound 4
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-17
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8E3P
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Co-crystal structure of Chaetomium glucosidase with compound 5
分子名称: (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-17
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8E4Z
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BU of 8e4z by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 8
分子名称: (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-19
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8ECW
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Co-crystal structure of Chaetomium glucosidase with compound 11
分子名称: (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-09-02
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8E4I
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BU of 8e4i by Molmil
Co-crystal structure of Chaetomium glucosidase with compound 6
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-18
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8E6G
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Co-crystal structure of Chaetomium glucosidase with compound 10
分子名称: (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-22
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
8E4K
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Co-crystal structure of Chaetomium glucosidase with compound 7
分子名称: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Karade, S.S, Mariuzza, R.A.
登録日2022-08-18
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
6TFP
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BTK in complex with LOU064, a potent and highly selective covalent inhibitor
分子名称: SODIUM ION, Tyrosine-protein kinase BTK, ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
著者Scheufler, C, Hinniger, A, Gutmann, S.
登録日2019-11-14
公開日2020-03-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 63, 2020
6YYN
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BU of 6yyn by Molmil
Structure of Cathepsin S in complex with Compound 14
分子名称: CITRATE ANION, Cathepsin S, SULFATE ION, ...
著者Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
登録日2020-05-05
公開日2021-05-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYO
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Structure of Cathepsin S in complex with Compound 1
分子名称: 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ...
著者Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
登録日2020-05-05
公開日2021-05-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYP
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Structure of Cathepsin S in complex with Compound 2
分子名称: 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ...
著者Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
登録日2020-05-05
公開日2021-05-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6VJ3
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BU of 6vj3 by Molmil
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor
分子名称: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Lomelino, C.L, McKenna, R.
登録日2020-01-14
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells.
Eur.J.Med.Chem., 190, 2020
6YYQ
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Structure of Cathepsin S in complex with Compound 3
分子名称: (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S
著者Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
登録日2020-05-05
公開日2021-05-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYR
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Structure of Cathepsin S in complex with Compound 20b
分子名称: (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ...
著者Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
登録日2020-05-05
公開日2021-05-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020

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