5ZAP
 
 | | Atomic structure of the herpes simplex virus type 2 B-capsid | | Descriptor: | Major capsid protein, Small capsomere-interacting protein, Triplex capsid protein 1, ... | | Authors: | Yuan, S, Wang, J.L, Zhu, D.J, Wang, N, Gao, Q, Chen, W.Y, Tang, H, Wang, J.Z, Zhang, X.Z, Liu, H.R, Rao, Z.H, Wang, X.X. | | Deposit date: | 2018-02-08 | | Release date: | 2018-04-18 | | Last modified: | 2018-09-05 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structure of a herpesvirus capsid at 3.1 angstrom.
Science, 360, 2018
|
|
3SNL
 | | Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors | | Descriptor: | 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Malamas, M.S, Ni, Y, Erdei, J, Stange, H, Schindler, R, Lankau, H.-J, Grunwald, C, Fan, K.Y, Parris, K.D, Langen, B, Egerland, U, Hage, T, Marquis, K.L, Grauer, S, Brennan, J, Navarra, R, Graf, R, Harrison, B.L, Robichaud, A, Kronbach, T, Pangalos, M, Hofgen, N, Brandon, N.J. | | Deposit date: | 2011-06-29 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
J.Med.Chem., 54, 2011
|
|
3SNI
 | | Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors | | Descriptor: | 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Malamas, M.S, Ni, Y, Erdei, J, Stange, H, Schindler, R, Lankau, H.-J, Grunwald, C, Fan, K.Y, Parris, K.D, Langen, B, Egerland, U, Hage, T, Marquis, K.L, Grauer, S, Brennan, J, Navarra, R, Graf, R, Harrison, B.L, Robichaud, A, Kronbach, T, Pangalos, M, Hofgen, N, Brandon, N.J. | | Deposit date: | 2011-06-29 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
J.Med.Chem., 54, 2011
|
|
7U9S
 | | Crystal structure of human D-amino acid oxidase in complex with inhibitor | | Descriptor: | 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione, D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Skene, R.J, Bell, J.A. | | Deposit date: | 2022-03-11 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform.
J.Med.Chem., 65, 2022
|
|
7U9U
 | | Crystal structure of human D-amino acid oxidase in complex with inhibitor | | Descriptor: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile, BENZOIC ACID, D-amino-acid oxidase, ... | | Authors: | Skene, R.J, Bell, J.A. | | Deposit date: | 2022-03-11 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform.
J.Med.Chem., 65, 2022
|
|
7C4A
 | | nicA2 with cofactor FAD | | Descriptor: | Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Xu, P, Zang, K. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-03 | | Last modified: | 2020-12-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Mbio, 11, 2020
|
|
7C49
 | | nicA2 with cofactor FAD and substrate nicotine | | Descriptor: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol, Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Xu, P, Zhang, K. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Mbio, 11, 2020
|
|
7E38
 | | Crystal structure of deoxypodophyllotoxin synthase from Sinopodophyllum hexandrum in complex with yatein and succinate | | Descriptor: | (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, (3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, Deoxypodophyllotoxin synthase, ... | | Authors: | Wu, M.-H, Chang, W.-c, Chien, T.-C, Chan, N.-L. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanistic analysis of carbon-carbon bond formation by deoxypodophyllotoxin synthase.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7E37
 | | Crystal structure of deoxypodophyllotoxin synthase from Sinopodophyllum hexandrum in complex with 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Deoxypodophyllotoxin synthase, FE (III) ION | | Authors: | Wu, M.-H, Lin, H.-Y, Chang, W.-c, Chien, T.-C, Chan, N.-L. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Mechanistic analysis of carbon-carbon bond formation by deoxypodophyllotoxin synthase.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
5KX9
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016
|
|
7LTY
 | | Bruton's tyrosine kinase in complex with compound 23 | | Descriptor: | DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK, ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 65, 2022
|
|
7LTZ
 | | Bruton's tyrosine kinase in complex with compound 51 | | Descriptor: | 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 65, 2022
|
|
4FQ7
 | | Crystal structure of the maleate isomerase Iso from Pseudomonas putida S16 | | Descriptor: | Maleate cis-trans isomerase | | Authors: | Lu, Y, Chen, D, Zhang, Z, Li, Q, Wu, G, Xu, P. | | Deposit date: | 2012-06-25 | | Release date: | 2013-07-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and computational studies of the maleate isomerase from Pseudomonas putida S16 reveal a breathing motion wrapping the substrate inside.
Mol.Microbiol., 87, 2013
|
|
4FQ5
 | | Crystal structure of the maleate isomerase Iso(C200A) from Pseudomonas putida S16 with maleate | | Descriptor: | MALEIC ACID, Maleate cis-trans isomerase | | Authors: | Lu, Y, Chen, D, Zhang, Z, Li, Q, Wu, G, Xu, P. | | Deposit date: | 2012-06-25 | | Release date: | 2013-07-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and computational studies of the maleate isomerase from Pseudomonas putida S16 reveal a breathing motion wrapping the substrate inside.
Mol.Microbiol., 87, 2013
|
|
5KX8
 | | Irak4-inhibitor co-structure | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-17 | | Last modified: | 2016-08-24 | | Method: | X-RAY DIFFRACTION (2.671 Å) | | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
6Y5V
 | | Structure of Human Potassium Chloride Transporter KCC3b (S45D/T940D/T997D) in KCl | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L. | | Deposit date: | 2020-02-25 | | Release date: | 2020-07-15 | | Last modified: | 2021-07-28 | | Method: | ELECTRON MICROSCOPY (4.08 Å) | | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
|
|
6Z7P
 | | Composite model of the Caulobacter crescentus S-layer bound to the O-antigen of lipopolysaccharide | | Descriptor: | 4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose, CALCIUM ION, S-layer protein | | Authors: | Bharat, T.A.M, von Kugelgen, A. | | Deposit date: | 2020-06-01 | | Release date: | 2020-07-15 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer.
Cell, 180, 2020
|
|
7NGB
 | | Structure of Wild-Type Human Potassium Chloride Transporter KCC3 in NaCl (LMNG/CHS) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Chi, G, Man, H, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, Duerr, K.L. | | Deposit date: | 2021-02-09 | | Release date: | 2021-06-09 | | Last modified: | 2021-07-28 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters.
Embo J., 40, 2021
|
|
7YV4
 | | Crystal structure of human UCHL3 in complex with Farrerol | | Descriptor: | (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, Ubiquitin carboxyl-terminal hydrolase isozyme L3 | | Authors: | Mao, Z.Y, Xu, X.J, Zhang, W.T. | | Deposit date: | 2022-08-18 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Farrerol directly activates the deubiqutinase UCHL3 to promote DNA repair and reprogramming when mediated by somatic cell nuclear transfer.
Nat Commun, 14, 2023
|
|
1C78
 | | STAPHYLOKINASE (SAK) DIMER | | Descriptor: | STAPHYLOKINASE | | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | | Deposit date: | 2000-02-01 | | Release date: | 2000-08-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity.
Eur.J.Biochem., 269, 2002
|
|
1C77
 | | STAPHYLOKINASE (SAK) DIMER | | Descriptor: | STAPHYLOKINASE | | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | | Deposit date: | 2000-02-01 | | Release date: | 2000-08-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity.
Eur.J.Biochem., 269, 2002
|
|
1C79
 | | STAPHYLOKINASE (SAK) DIMER | | Descriptor: | STAPHYLOKINASE | | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | | Deposit date: | 2000-02-01 | | Release date: | 2000-08-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity.
Eur.J.Biochem., 269, 2002
|
|
7MCK
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 | | Descriptor: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R. | | Deposit date: | 2021-04-02 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Rsc Med Chem, 12, 2021
|
|
6UDA
 | | Cryo-EM structure of CH235UCA bound to Man5-enriched CH505.N279K.G458Y.SOSIP.664 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CH235 UCA heavy chain Fab, CH235 UCA light chain Fab, ... | | Authors: | Henderson, R, Acharya, P. | | Deposit date: | 2019-09-19 | | Release date: | 2019-10-02 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Neutralization-guided design of HIV-1 envelope trimers with high affinity for the unmutated common ancester of CH235 lineage CD4bs broadly neutralizing antibodies.
Plos Pathog., 15, 2019
|
|
6VG0
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
|
|
