4WN1
 
 | | Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one | | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2014-10-10 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Synthesis, SAR study, and biological evaluation of novel quinoline derivatives as phosphodiesterase 10A inhibitors with reduced CYP3A4 inhibition.
Bioorg.Med.Chem., 23, 2015
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5AYG
 | | Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g | | Descriptor: | 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide, Nuclear receptor ROR-gamma | | Authors: | Noguchi, M, Doi, S, Nomura, A, Kikuwaka, M, Murase, K, Hirata, K, Kamada, M, Adachi, T. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR gamma Inhibitor
Acs Med.Chem.Lett., 7, 2016
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7N4N
 | | BACE-2 in complex with ligand 36 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-04 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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7N66
 | | BACE-1 in complex with ligand 12 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-07 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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3WPD
 | | Crystal structure of horse TLR9 in complex with inhibitory DNA4084 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-D(*CP*CP*TP*GP*GP*AP*TP*GP*GP*G)-3'), ... | | Authors: | Ohto, U, Tanji, H, Shimizu, T. | | Deposit date: | 2014-01-11 | | Release date: | 2015-02-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9
Nature, 520, 2015
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3WPB
 | | Crystal structure of horse TLR9 (unliganded form) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, ... | | Authors: | Ohto, U, Tanji, H, Shimizu, T. | | Deposit date: | 2014-01-11 | | Release date: | 2015-02-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9
Nature, 520, 2015
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5ZOV
 | | Inward-facing conformation of L-ascorbate transporter UlaA | | Descriptor: | ASCORBIC ACID, CALCIUM ION, PTS ascorbate-specific subunit IIBC | | Authors: | Wang, J.W. | | Deposit date: | 2018-04-16 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.333 Å) | | Cite: | Inward-facing conformation of l-ascorbate transporter suggests an elevator mechanism
Cell Discov, 4, 2018
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3WPC
 | | Crystal structure of horse TLR9 in complex with agonistic DNA1668_12mer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-D(*CP*AP*TP*GP*AP*CP*GP*TP*TP*CP*CP*T)-3'), ... | | Authors: | Ohto, U, Tanji, H, Shimizu, T. | | Deposit date: | 2014-01-11 | | Release date: | 2015-02-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9
Nature, 520, 2015
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3WPE
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5X5Y
 | | A membrane protein complex | | Descriptor: | Probable ATP-binding component of ABC transporter, Uncharacterized protein | | Authors: | Luo, Q, Yang, X, Huang, Y. | | Deposit date: | 2017-02-18 | | Release date: | 2017-04-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.465 Å) | | Cite: | Structural basis for lipopolysaccharide extraction by ABC transporter LptB2FG
Nat. Struct. Mol. Biol., 24, 2017
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6RKO
 | | Cryo-EM structure of the E. coli cytochrome bd-I oxidase at 2.68 A resolution | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Cytochrome bd-I ubiquinol oxidase subunit 1, ... | | Authors: | Safarian, S, Hahn, A, Kuehlbrandt, W, Michel, H. | | Deposit date: | 2019-04-30 | | Release date: | 2019-10-16 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Active site rearrangement and structural divergence in prokaryotic respiratory oxidases.
Science, 366, 2019
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7BPF
 | | Structure of L-threoninol nucleic acid - RNA complex | | Descriptor: | L-aTNA (3'-(*GP*CP*AP*GP*CP*AP*GP*C)-1'), RNA (5'-R(*GP*CP*UP*GP*CP*(5BU)P*GP*C)-3') | | Authors: | Kamiya, Y, Satoh, T, Kodama, A, Suzuki, T, Uchiyama, S, Kato, K, Asanuma, H. | | Deposit date: | 2020-03-22 | | Release date: | 2020-11-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Intrastrand backbone-nucleobase interactions stabilize unwound right-handed helical structures of heteroduplexes of L-aTNA/RNA and SNA/RNA
Commun Chem, 2020
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7BPG
 | | Structure of serinol nucleic acid - RNA complex | | Descriptor: | CALCIUM ION, RNA (5'-R(*GP*CP*UP*GP*CP*(5BU)P*GP*C)-3'), SNA (S-(F7R)(F7X)(F7O)(F7R)(F7X)(F7O)(F7R)(F7U)-R) | | Authors: | Kamiya, Y, Satoh, T, Kodama, A, Suzuki, T, Uchiyama, S, Kato, K, Asanuma, H. | | Deposit date: | 2020-03-22 | | Release date: | 2020-11-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Intrastrand backbone-nucleobase interactions stabilize unwound right-handed helical structures of heteroduplexes of L-aTNA/RNA and SNA/RNA
Commun Chem, 2020
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4WR5
 | | Crystal Structure of GST Mutated with Halogenated Tyrosine (7cGST-1) | | Descriptor: | GLUTATHIONE, Glutathione S-transferase class-mu 26 kDa isozyme, SULFATE ION | | Authors: | Akasaka, R, Kawazoe, M, Tomabechi, Y, Ohtake, K, Itagaki, T, Takemoto, C, Shirouzu, M, Yokoyama, S, Sakamoto, K. | | Deposit date: | 2014-10-23 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Protein stabilization utilizing a redefined codon
Sci Rep, 5, 2015
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3WPI
 | | Crystal structure of mouse TLR9 in complex with inhibitory DNA_super | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-D(*CP*CP*TP*CP*AP*AP*TP*AP*GP*GP*GP*TP*GP*AP*GP*GP*GP*G)-3'), Toll-like receptor 9 | | Authors: | Ohto, U, Shimizu, T. | | Deposit date: | 2014-01-11 | | Release date: | 2015-02-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9
Nature, 520, 2015
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4WR4
 | | Crystal Structure of GST Mutated with Halogenated Tyrosine (7bGST-1) | | Descriptor: | GLUTATHIONE, Glutathione S-transferase class-mu 26 kDa isozyme, SULFATE ION | | Authors: | Akasaka, R, Kawazoe, M, Tomabechi, Y, Ohtake, K, Itagaki, T, Takemoto, C, Shirouzu, M, Yokoyama, S, Sakamoto, K. | | Deposit date: | 2014-10-23 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Protein stabilization utilizing a redefined codon
Sci Rep, 5, 2015
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3WPH
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3WPG
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3WPF
 | | Crystal structure of mouse TLR9 (unliganded form) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Toll-like receptor 9 | | Authors: | Ohto, U, Shimizu, T. | | Deposit date: | 2014-01-11 | | Release date: | 2015-02-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.959 Å) | | Cite: | Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9
Nature, 520, 2015
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6E7J
 | | HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | | Descriptor: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-07-26 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
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6LKR
 | | Crystal structure of mouse DCAR2 CRD domain complex | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, C-type lectin domain family 4, member b1, ... | | Authors: | Omahdi, Z, Horikawa, Y, Toyonaga, K, Kakuta, Y, Yamasaki, S. | | Deposit date: | 2019-12-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural insight into the recognition of pathogen-derived phosphoglycolipids by C-type lectin receptor DCAR.
J.Biol.Chem., 295, 2020
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3VJH
 | | Human PPAR GAMMA ligand binding domain in complex with JKPL35 | | Descriptor: | (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Tomioka, D, Kuwabara, N, Hashimoto, H, Sato, M, Shimizu, T. | | Deposit date: | 2011-10-20 | | Release date: | 2012-08-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype.
J.Med.Chem., 55, 2012
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5BXP
 | | LNBase in complex with LNB-LOGNAc | | Descriptor: | Lacto-N-biosidase, SULFATE ION, beta-D-galactopyranose-(1-3)-N-acetylglucosaminono-1,5-lactone (Z)-oxime | | Authors: | Ito, T, Arakawa, T, Fushinobu, S. | | Deposit date: | 2015-06-09 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Gaining insight into the catalysis by GH20 lacto-N-biosidase using small molecule inhibitors and structural analysis
Chem.Commun.(Camb.), 51, 2015
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3VWR
 | | Crystal structure of 6-aminohexanoate-dimer hydrolase S112A/G181D/R187G/H266N/D370Y mutant complexd with 6-aminohexanoate | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-AMINOHEXANOIC ACID, 6-aminohexanoate-dimer hydrolase, ... | | Authors: | Kawashima, Y, Shibata, N, Negoro, S, Higuchi, Y. | | Deposit date: | 2012-08-30 | | Release date: | 2013-10-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural, kinetic and theoretical analyses of hydrolase mutants altering in the directionality and equilibrium point of reversible amide-synthetic/hydrolytic reaction
To be Published
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5JGD
 | | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12 | | Descriptor: | N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein | | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | | Deposit date: | 2016-04-20 | | Release date: | 2016-07-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Bioorg.Med.Chem., 24, 2016
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