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5WIM
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BU of 5wim by Molmil
JAK2 Pseudokinase in complex with AT9283
Descriptor: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
5WIJ
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BU of 5wij by Molmil
JAK2 Pseudokinase in complex with NU6140
Descriptor: 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
5WIL
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BU of 5wil by Molmil
JAK2 Pseudokinase in complex with AZD7762
Descriptor: 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
5WIN
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BU of 5win by Molmil
JAK2 Pseudokinase in complex with JNJ7706621
Descriptor: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
8A0U
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BU of 8a0u by Molmil
Crystal structure of TEAD3 in complex with CPD4
Descriptor: 2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide, MYRISTIC ACID, PHOSPHATE ION, ...
Authors:Scheufler, C, Kallen, J.
Deposit date:2022-05-30
Release date:2022-08-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.895 Å)
Cite:The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
8A0V
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BU of 8a0v by Molmil
Crystal structure of TEAD3 in complex with CPD2
Descriptor: DIMETHYL SULFOXIDE, MYRISTIC ACID, PHOSPHATE ION, ...
Authors:Scheufler, C, Kallen, J.
Deposit date:2022-05-30
Release date:2022-08-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
3SD5
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BU of 3sd5 by Molmil
Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine
Descriptor: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2011-06-08
Release date:2012-01-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
6D2I
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BU of 6d2i by Molmil
JAK2 Pseudokinase V617F in complex with AT9283
Descriptor: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase
Authors:Li, Q, Li, K, Eck, M.J.
Deposit date:2018-04-13
Release date:2019-03-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.192 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
4YV8
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BU of 4yv8 by Molmil
Crystal structure of cathepsin K bound to the covalent inhibitor lichostatinal
Descriptor: Cathepsin K, Lichostatinal, SULFATE ION
Authors:Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D.
Deposit date:2015-03-19
Release date:2016-05-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
4YVA
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BU of 4yva by Molmil
Cathepsin K co-crystallized with actinomycetes extract
Descriptor: Cathepsin K, SULFATE ION
Authors:Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D.
Deposit date:2015-03-19
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
6G3C
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BU of 6g3c by Molmil
Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2
Descriptor: 1,2-ETHANEDIOL, 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one, Tyrosine-protein kinase
Authors:Dekker, C, Hinniger, A.
Deposit date:2018-03-24
Release date:2019-03-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
Acs Chem.Biol., 14, 2019
4DIJ
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BU of 4dij by Molmil
The Central Valine Concept Provides an Entry in a New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction
Descriptor: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide, E3 ubiquitin-protein ligase Mdm2
Authors:Kallen, J.
Deposit date:2012-01-31
Release date:2012-05-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The central valine concept provides an entry in a new class of non peptide inhibitors of the p53-MDM2 interaction.
Bioorg.Med.Chem.Lett., 22, 2012
7ZV3
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BU of 7zv3 by Molmil
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472
Descriptor: 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ...
Authors:Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V.
Deposit date:2022-05-13
Release date:2022-07-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.551 Å)
Cite:Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors.
J Enzyme Inhib Med Chem, 37, 2022
3KRR
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BU of 3krr by Molmil
Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor
Descriptor: 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2
Authors:Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C.
Deposit date:2009-11-19
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Mol.Cancer Ther., 9, 2010
3Q9H
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BU of 3q9h by Molmil
LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold
Descriptor: 1,4-BUTANEDIOL, Cyclic pseudo-peptide LVFFA(ORN)(HAO)LK(ORN), GLYCEROL, ...
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
3Q9I
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BU of 3q9i by Molmil
LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold, bromide derivative
Descriptor: CHLORIDE ION, Cyclic pseudo-peptide LV(4BF)FA(ORN)(HAO)LK(ORN), GLYCEROL, ...
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
3Q9G
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BU of 3q9g by Molmil
VQIVY segment from Alzheimer's tau displayed on 42-membered macrocycle scaffold
Descriptor: ACETIC ACID, Cyclic pseudo-peptide VQIV(4BF)(ORN)(HAO)KL(ORN), GLYCEROL
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
3Q9J
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BU of 3q9j by Molmil
AIIFL segment derived from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold
Descriptor: CHLORIDE ION, Cyclic pseudo-peptide AIIFL(ORN)(HAO)YK(ORN), GLYCEROL, ...
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
1TBQ
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BU of 1tbq by Molmil
CRYSTAL STRUCTURE OF INSECT DERIVED DOUBLE DOMAIN KAZAL INHIBITOR RHODNIIN IN COMPLEX WITH THROMBIN
Descriptor: RHODNIIN, THROMBIN
Authors:Van De Locht, A, Lamba, D, Bode, W.
Deposit date:1995-03-02
Release date:1996-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Two heads are better than one: crystal structure of the insect derived double domain Kazal inhibitor rhodniin in complex with thrombin.
EMBO J., 14, 1995
1TBR
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BU of 1tbr by Molmil
CRYSTAL STRUCTURE OF INSECT DERIVED DOUBLE DOMAIN KAZAL INHIBITOR RHODNIIN IN COMPLEX WITH THROMBIN
Descriptor: RHODNIIN, THROMBIN
Authors:Van De Locht, A, Lamba, D, Bode, W.
Deposit date:1995-03-03
Release date:1996-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Two heads are better than one: crystal structure of the insect derived double domain Kazal inhibitor rhodniin in complex with thrombin.
EMBO J., 14, 1995

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