8FLV
 
 | | Bruton's tyrosine kinase in complex with compound 34 | | Descriptor: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
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5JHA
 | | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | | Authors: | Burke, J.E, Inglis, A.J, Williams, R.L. | | Deposit date: | 2016-04-20 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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1DHY
 | | KKS102 BPHC ENZYME | | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, FE (III) ION | | Authors: | Senda, T, Sugiyama, K, Narita, H, Mitsui, Y. | | Deposit date: | 1995-07-07 | | Release date: | 1995-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Three-dimensional structures of free form and two substrate complexes of an extradiol ring-cleavage type dioxygenase, the BphC enzyme from Pseudomonas sp. strain KKS102.
J.Mol.Biol., 255, 1996
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6GS7
 | | Crystal structure of peptide transporter DtpA-nanobody in glycine buffer | | Descriptor: | Dipeptide and tripeptide permease A, nanobody | | Authors: | Ural-Blimke, Y, Flayhan, A, Quistgaard, E.M, Loew, C. | | Deposit date: | 2018-06-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1.
J. Am. Chem. Soc., 141, 2019
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6GS1
 | | Crystal structure of peptide transporter DtpA-nanobody in MES buffer | | Descriptor: | Dipeptide and tripeptide permease A, Nanobody 00 | | Authors: | Ural-Blimke, Y, Flayhan, A, Loew, C, Quistgaard, E.M. | | Deposit date: | 2018-06-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1.
J. Am. Chem. Soc., 141, 2019
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5LIH
 | | Structure of a peptide-substrate bound to PKCiota core kinase domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MANGANESE (II) ION, ... | | Authors: | Soriano, E.V, Purkiss, A.G, McDonald, N.Q. | | Deposit date: | 2016-07-14 | | Release date: | 2016-09-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.
Dev.Cell, 38, 2016
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5LXS
 | | Tubulin-KS-1-199-32 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Steinmetz, M.O. | | Deposit date: | 2016-09-22 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis of Microtubule Stabilization by Discodermolide.
Chembiochem, 18, 2017
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5LI9
 | | Structure of a nucleotide-bound form of PKCiota core kinase domain | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ivanova, M.E, Purkiss, A.G, McDonald, N.Q. | | Deposit date: | 2016-07-14 | | Release date: | 2016-09-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.
Dev.Cell, 38, 2016
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5LI1
 | | Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain | | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Soriano, E.V, Purkiss, A.G, McDonald, N.Q. | | Deposit date: | 2016-07-13 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.
Dev.Cell, 38, 2016
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5LYJ
 | | Tubulin-Combretastatin A4 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Combretastatin A4, ... | | Authors: | Gaspari, R, Prota, A.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2016-09-28 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.397 Å) | | Cite: | Structural basis of cis- and trans-combretastatin binding to tubulin
Chem, 2017
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6BAX
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6BB3
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6BB1
 | | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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6BB2
 | | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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3IN4
 | | Bace1 with Compound 38 | | Descriptor: | (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
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3IN3
 | | Bace1 with Compound 30 | | Descriptor: | (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18, 2010
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3IGB
 | | Bace-1 with Compound 3 | | Descriptor: | 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
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6BAG
 | | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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6BB0
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6BAZ
 | | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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6BAD
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4WF6
 | | Anthrax toxin lethal factor with bound small molecule inhibitor MK-31 | | Descriptor: | 1,2-ETHANEDIOL, Lethal factor, N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide, ... | | Authors: | Maize, K.M, De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2014-09-12 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6521 Å) | | Cite: | Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
J.Med.Chem., 58, 2015
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7MJU
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8OUP
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7MZK
 | | SARS-CoV-2 receptor binding domain bound to Fab WCSL 129 and Fab PDI 96 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ... | | Authors: | Pymm, P, Dietrich, M.H, Tan, L.L, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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