2YLI
 
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8CT5
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8CTA
 | | Minimal 2:2 Ternary Complex between BI-224436 bound HIV-1 Integrase Catalytic Core Domain Dimer and Carboxy Terminal Domains | | Descriptor: | (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, 1,2-ETHANEDIOL, Integrase | | Authors: | Gupta, K, Van Duyne, G.D, Eilers, G, Bushman, F.D. | | Deposit date: | 2022-05-13 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Structure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 angstrom resolution: Routes to inhibitor optimization.
Plos Pathog., 19, 2023
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8CT7
 | | Catalytic Core Domain of HIV-1 Integrase (F185K) bound with BI-224436 | | Descriptor: | (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, 1,2-ETHANEDIOL, Integrase, ... | | Authors: | Gupta, K, Van Duyne, G.D, Eilers, G, Bushman, F.D. | | Deposit date: | 2022-05-13 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 angstrom resolution: Routes to inhibitor optimization.
Plos Pathog., 19, 2023
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2YL1
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6QIY
 | | CI-2, conformation 1 | | Descriptor: | Subtilisin-chymotrypsin inhibitor-2A | | Authors: | Romero, A, Ruiz, F.M. | | Deposit date: | 2019-01-21 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Engineering protein assemblies with allosteric control via monomer fold-switching.
Nat Commun, 10, 2019
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6SJT
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6VNS
 | | Crystal structure of TYK2 kinase with compound 13 | | Descriptor: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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6VNY
 | | Crystal structure of TYK2 kinase with compound 10 | | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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7VZ0
 | | Structure of the M. tuberculosis HtrA S407A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-15 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7VYZ
 | | Structure of the M. tuberculosis HtrA S367A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-15 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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6SKW
 | | Crystal structure of the Legionella pneumophila type II secretion system substrate NttE | | Descriptor: | 1,2-ETHANEDIOL, NttE | | Authors: | Portlock, T.J, Rehman, S, Garnett, J.A. | | Deposit date: | 2019-08-16 | | Release date: | 2020-05-20 | | Last modified: | 2020-07-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure, Dynamics and Cellular Insight Into Novel Substrates of theLegionella pneumophilaType II Secretion System.
Front Mol Biosci, 7, 2020
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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6VNX
 | | Crystal structure of TYK2 kinase with compound 19 | | Descriptor: | (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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6W8L
 | | Crystal structure of JAK1 kinase with compound 10 | | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-03-20 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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3ZWI
 | | RECOMBINANT NATIVE CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND AT 1.25 A:UNRESTRAINT REFINEMENT | | Descriptor: | ASCORBIC ACID, CARBON MONOXIDE, CYTOCHROME C', ... | | Authors: | Antonyuk, S, Rustage, N, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2011-07-31 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas-Binding Haemproteins.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2LCE
 | | Chemical shift assignment of Hr4436B from Homo Sapiens, Northeast Structural Genomics Consortium | | Descriptor: | B-cell lymphoma 6 protein, ZINC ION | | Authors: | Lee, H, Shastry, R, Ciccosanti, C, Janjua, H, Acton, T.B, Xiao, R, Everett, J.K, Montelione, G.T, Prestegard, J.H, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2011-04-28 | | Release date: | 2011-05-18 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of Hr4436B.
To be Published
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6G1L
 | | MITF/CLEARbox structure | | Descriptor: | CLEAR-box, Microphthalmia-associated transcription factor | | Authors: | Pogenberg, V, Wilmanns, M. | | Deposit date: | 2018-03-21 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | MITF has a central role in regulating starvation-induced autophagy in melanoma.
Sci Rep, 9, 2019
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4BQP
 | | Mtb InhA complex with Methyl-thiazole compound 7 | | Descriptor: | (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Shirude, P.S. | | Deposit date: | 2013-05-31 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
J.Med.Chem., 56, 2013
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2K1H
 | | Solution NMR structure of SeR13 from Staphylococcus epidermidis. Northeast Structural Genomics Consortium target SeR13 | | Descriptor: | Uncharacterized protein SeR13 | | Authors: | Lee, H, Wylie, G, Bansal, S, Wang, X, Shastry, R, Jiang, M, Cunningham, K, Ma, L, Xiao, R, Liu, J, Baran, M.C, Swapna, G, Acton, T.B, Rost, B, Montelione, G.T, Prestegard, J.H, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2008-03-05 | | Release date: | 2008-03-18 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of SeR13.
To be Published
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2M9A
 | | Solution NMR Structure of E3 ubiquitin-protein ligase ZFP91 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR7784A | | Descriptor: | E3 ubiquitin-protein ligase ZFP91, ZINC ION | | Authors: | Pederson, K, Shastry, R, Kohan, E, Janjua, H, Xiao, R, Acton, T.B, Everett, J.K, Montelione, G.T, Prestegard, J.H, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-06-05 | | Release date: | 2013-07-24 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of Hr7784A
To be Published
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4BQR
 | | Mtb InhA complex with Methyl-thiazole compound 11 | | Descriptor: | (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Shirude, P.S. | | Deposit date: | 2013-05-31 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
J.Med.Chem., 56, 2013
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1H0D
 | | Crystal structure of Human Angiogenin in complex with Fab fragment of its monoclonal antibody mAb 26-2F | | Descriptor: | ANGIOGENIN, ANTIBODY FAB FRAGMENT, HEAVY CHAIN, ... | | Authors: | Chavali, G.B, Papageorgiou, A.C, Acharya, K.R. | | Deposit date: | 2002-06-19 | | Release date: | 2003-06-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of Human Angiogenin in Complex with an Antitumor Neutralizing Antibody
Structure, 11, 2003
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4N7X
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2Q1J
 | | The discovery of glycine and related amino acid-based factor xa inhibitors | | Descriptor: | 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide, Activated factor Xa heavy chain (EC 3.4.21.6), CALCIUM ION, ... | | Authors: | Kohrt, J.T, Filipski, K.J, Cody, W.L, Bigge, C.F, Zhang, E, Finzel, B.C. | | Deposit date: | 2007-05-24 | | Release date: | 2007-08-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors
BIOORG.MED.CHEM., 14, 2006
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