7X0Y
 
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7XKC
 | | Crystal structure of Daucus Carrot hypoglycemic peptide (DCHP) | | Descriptor: | DCHP, SULFATE ION | | Authors: | Guo, T, Ren, J.Q, Wang, L, Shi, Y.W, Feng, W. | | Deposit date: | 2022-04-19 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Characterization of a thermostable, protease-tolerant inhibitor of alpha-glycosidase from carrot: A potential oral additive for treatment of diabetes.
Int.J.Biol.Macromol., 209, 2022
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5UOO
 | | BRD4 bromodomain 2 in complex with CD161 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2017-02-01 | | Release date: | 2017-05-17 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
J. Med. Chem., 60, 2017
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6A83
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6A82
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4O8S
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7S1X
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7S1Z
 | | Cryo-EM structure of Human NKCC1 K289NA492EL671C | | Descriptor: | Solute carrier family 12 member 2 | | Authors: | Zhao, Y.X, Cao, E.H. | | Deposit date: | 2021-09-02 | | Release date: | 2022-05-25 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis for inhibition of the Cation-chloride cotransporter NKCC1 by the diuretic drug bumetanide
Nat Commun, 13, 2022
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7S1Y
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4L1B
 | | Crystal Structure of p110alpha complexed with niSH2 of p85alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, SULFATE ION | | Authors: | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | | Deposit date: | 2013-06-03 | | Release date: | 2014-01-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.586 Å) | | Cite: | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
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4L2Y
 | | Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d | | Descriptor: | 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | | Deposit date: | 2013-06-05 | | Release date: | 2014-01-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
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4L23
 | | Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103 | | Descriptor: | 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | | Deposit date: | 2013-06-04 | | Release date: | 2014-01-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
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7TTI
 | | Human KCC1 bound with VU0463271 In an outward-open state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide, Solute carrier family 12 member 4 | | Authors: | Zhao, Y.X, Cao, E.H. | | Deposit date: | 2022-02-01 | | Release date: | 2022-06-29 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7TTH
 | | Human potassium-chloride cotransporter 1 in inward-open state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, POTASSIUM ION, Solute carrier family 12 member 4 | | Authors: | Zhao, Y.X, Cao, E.H. | | Deposit date: | 2022-02-01 | | Release date: | 2022-06-29 | | Last modified: | 2022-07-13 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Structure of the human cation-chloride cotransport KCC1 in an outward-open state.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6LNP
 | | Crystal structure of citrate Biosensor | | Descriptor: | CITRIC ACID, Fusion protein of Green fluorescent protein and Sensor histidine kinase CitA | | Authors: | Wen, Y, Campbell, R. | | Deposit date: | 2019-12-31 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.993 Å) | | Cite: | High-Performance Intensiometric Direct- and Inverse-Response Genetically Encoded Biosensors for Citrate.
Acs Cent.Sci., 6, 2020
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6C7Q
 | | BRD4 BD2 in complex with compound CE277 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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6C7R
 | | BRD4 BD1 in complex with compound CF53 | | Descriptor: | Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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5JQ9
 | | Yersinia pestis DHPS with pterine-sulfa conjugate Compound 16 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide, Dihydropteroate synthase | | Authors: | Wu, Y, White, S.W. | | Deposit date: | 2016-05-04 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents.
Bioorg.Med.Chem.Lett., 26, 2016
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8EG6
 | | huCaspase-6 in complex with inhibitor 2a | | Descriptor: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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8EG5
 | | huCaspase-6 in complex with inhibitor 3a | | Descriptor: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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6KZP
 | | calcium channel-ligand | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Yan, N. | | Deposit date: | 2019-09-25 | | Release date: | 2019-12-18 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structures of apo and antagonist-bound human Cav3.1.
Nature, 576, 2019
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7B4X
 | | Notum complex with ARUK3002697 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Jones, E.Y, Fish, P. | | Deposit date: | 2020-12-02 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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4DB7
 | | Crystal structure of B. anthracis DHPS with compound 25 | | Descriptor: | 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-13 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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4D8Z
 | | Crystal structure of B. anthracis DHPS with compound 24 | | Descriptor: | (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-11 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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4DAI
 | | Crystal structure of B. anthracis DHPS with compound 23 | | Descriptor: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-12 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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