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7DHN
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BU of 7dhn by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 20
Descriptor: 7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-16
Release date:2021-11-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7DHK
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BU of 7dhk by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 13
Descriptor: 2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-16
Release date:2021-11-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.341 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7DHV
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BU of 7dhv by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 8
Descriptor: 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-17
Release date:2021-11-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.679 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7DHO
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BU of 7dho by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 14
Descriptor: 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-16
Release date:2021-11-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.29 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7DJO
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BU of 7djo by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 17
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-20
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.499 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7DL6
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BU of 7dl6 by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 18
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-26
Release date:2021-12-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.648 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7ND1
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BU of 7nd1 by Molmil
First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain
Descriptor: 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1, ...
Authors:Cierpicki, T, Lund, G, Jaremko, L.
Deposit date:2021-01-29
Release date:2021-06-16
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain.
Nat.Chem.Biol., 17, 2021
6OOR
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BU of 6oor by Molmil
Structure of 1B1 bound to mouse CD1d
Descriptor: Antibody 1B1 Heavy chain, Antibody 1B1 Light chain, Antigen-presenting glycoprotein CD1d1, ...
Authors:Ying, G, Zajonc, D.M.
Deposit date:2019-04-23
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural basis of NKT cell inhibition using the T-cell receptor-blocking anti-CD1d antibody 1B1.
J.Biol.Chem., 294, 2019
6IIM
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BU of 6iim by Molmil
USP14 catalytic domain with IU1-206
Descriptor: 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one, Ubiquitin carboxyl-terminal hydrolase 14
Authors:Mei, Z.Q, Wang, J.W, Wang, F, Wang, Y.W.
Deposit date:2018-10-07
Release date:2018-12-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Cell Res., 28, 2018
8GW1
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BU of 8gw1 by Molmil
A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analogue inhibitors
Descriptor: Helicase, MANGANESE (II) ION, Non-structural protein 7, ...
Authors:Yan, L, Rao, Z, Lou, Z.
Deposit date:2022-09-16
Release date:2023-10-25
Last modified:2024-01-24
Method:ELECTRON MICROSCOPY (3.31 Å)
Cite:A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors.
Cell, 185, 2022
6IIN
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BU of 6iin by Molmil
USP14 catalytic domain with IU1-248
Descriptor: 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile, Ubiquitin carboxyl-terminal hydrolase 14
Authors:Mei, Z.Q, Wang, J.W, Wang, F, Wang, Y.W.
Deposit date:2018-10-07
Release date:2018-12-19
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Cell Res., 28, 2018
1DCC
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BU of 1dcc by Molmil
2.2 ANGSTROM STRUCTURE OF OXYPEROXIDASE: A MODEL FOR THE ENZYME:PEROXIDE COMPLEX
Descriptor: CYTOCHROME C PEROXIDASE, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Miller, M.A, Shaw, A, Kraut, J.
Deposit date:1994-06-01
Release date:1994-08-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:2.2 A structure of oxy-peroxidase as a model for the transient enzyme: peroxide complex.
Nat.Struct.Biol., 1, 1994
8GWM
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BU of 8gwm by Molmil
SARS-CoV-2 E-RTC bound with MMP-nsp9 and GMPPNP
Descriptor: 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate), Helicase, Non-structural protein 7, ...
Authors:Yan, L.M, Rao, Z.H, Lou, Z.Y.
Deposit date:2022-09-17
Release date:2024-02-28
Method:ELECTRON MICROSCOPY (2.64 Å)
Cite:A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors.
Cell, 185, 2022
6B7H
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BU of 6b7h by Molmil
Structure of mGluR3 with an agonist
Descriptor: (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Monn, J.A, Clawson, D.K.
Deposit date:2017-10-04
Release date:2018-04-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Synthesis and Pharmacological Characterization of C4beta-Amide-Substituted 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1 S,2 S,4 S,5 R,6 S)-2-Amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2794193), a Highly Potent and Selective mGlu3Receptor Agonist.
J. Med. Chem., 61, 2018
7N9F
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BU of 7n9f by Molmil
Structure of the in situ yeast NPC
Descriptor: Dynein light chain 1, cytoplasmic, Nucleoporin 145c, ...
Authors:Villa, E, Singh, D, Ludtke, S.J, Akey, C.W, Rout, M.P, Echeverria, I, Suslov, S.
Deposit date:2021-06-17
Release date:2022-01-26
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (37 Å)
Cite:Comprehensive structure and functional adaptations of the yeast nuclear pore complex.
Cell, 185, 2022
6AKY
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BU of 6aky by Molmil
The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide, C-C chemokine receptor type 5,Rubredoxin,C-C chemokine receptor type 5, ...
Authors:Zhu, Y, Zhao, Q, Wu, B.
Deposit date:2018-09-04
Release date:2018-10-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
J. Med. Chem., 61, 2018
6AFR
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BU of 6afr by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol
Descriptor: 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4
Authors:Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R.
Deposit date:2018-08-08
Release date:2018-12-12
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
2AZ5
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BU of 2az5 by Molmil
Crystal Structure of TNF-alpha with a small molecule inhibitor
Descriptor: 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE, Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necrosis factor, membrane form; Tumor necrosis factor, ...
Authors:He, M.M.
Deposit date:2005-09-09
Release date:2005-11-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small-molecule inhibition of TNF-alpha.
Science, 310, 2005
2RUD
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BU of 2rud by Molmil
Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant human Pin1 with sulfate ion
Descriptor: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Xu, N, Tamari, Y, Tochio, N, Tate, S.
Deposit date:2014-03-25
Release date:2014-12-17
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:The C113D mutation in human Pin1 causes allosteric structural changes in the phosphate binding pocket of the PPIase domain through the tug of war in the dual-histidine motif.
Biochemistry, 53, 2014
2E6W
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BU of 2e6w by Molmil
Solution structure and calcium binding properties of EF-hands 3 and 4 of calsenilin
Descriptor: CALCIUM ION, Calsenilin
Authors:Yu, L, Sun, C, Mendoza, R, Hebert, E, Pereda-Lopez, A, Hajduk, P.J, Olejniczak, E.T.
Deposit date:2007-01-05
Release date:2007-11-27
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution structure and calcium-binding properties of EF-hands 3 and 4 of calsenilin.
Protein Sci., 16, 2007
3K98
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BU of 3k98 by Molmil
HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
Descriptor: (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION
Authors:Gajiwala, K.S, Davies II, J.F.
Deposit date:2009-10-15
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
5Y8W
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BU of 5y8w by Molmil
Crystal Structure Analysis of the BRD4
Descriptor: 1,2-ETHANEDIOL, 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide, Bromodomain-containing protein 4, ...
Authors:Xu, Y, Zhang, Y, Song, M, Wang, C.
Deposit date:2017-08-21
Release date:2018-06-13
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
5Y94
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BU of 5y94 by Molmil
Crystal Structure Analysis of the BRD4
Descriptor: 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide, Bromodomain-containing protein 4, GLYCEROL, ...
Authors:Xu, Y, Zhang, Y, Song, M, Wang, C.
Deposit date:2017-08-22
Release date:2018-06-13
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
8CIF
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BU of 8cif by Molmil
Bovine naive ultralong antibody AbD08 collected at 293K
Descriptor: Heavy chain, Light chain
Authors:Clarke, J.D, Mikolajek, H, Stuart, D.I, Owens, R.J.
Deposit date:2023-02-09
Release date:2023-05-24
Last modified:2023-07-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi.
Iucrj, 10, 2023
5YQX
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BU of 5yqx by Molmil
Crystal Structure Analysis of the BRD4
Descriptor: (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
Authors:Xue, X, Zhang, Y, Wang, C, Song, M.
Deposit date:2017-11-08
Release date:2018-11-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018

223532

數據於2024-08-07公開中

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