6MLL
 
 | | Crystal structure of KPC-2 with compound 7 | | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-09-27 | | Release date: | 2019-04-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
|
|
6CZ8
 | | The arsenate respiratory reductase (Arr) complex from Shewanella sp. ANA-3 bound to arsenate | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, 4Fe-4S ferredoxin, ... | | Authors: | Glasser, N.R, Newman, D.K. | | Deposit date: | 2018-04-08 | | Release date: | 2018-08-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural and mechanistic analysis of the arsenate respiratory reductase provides insight into environmental arsenic transformations.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
5K0L
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
|
|
5LE5
 | | Native human 20S proteasome at 1.8 Angstrom | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Schrader, J, Henneberg, F, Mata, R, Tittmann, K, Schneider, T.R, Stark, H, Bourenkov, G, Chari, A. | | Deposit date: | 2016-06-29 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Science, 353, 2016
|
|
8KCX
 | | Cryo-EM structure of human SIDT1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SID1 transmembrane family member 1, ZINC ION, ... | | Authors: | Hirano, Y, Ohto, U, Shimizu, T. | | Deposit date: | 2023-08-08 | | Release date: | 2024-06-12 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Cryo-EM analysis reveals human SID-1 transmembrane family member 1 dynamics underlying lipid hydrolytic activity.
Commun Biol, 7, 2024
|
|
8KCW
 | | Cryo-EM structure of human SIDT1 bound to cholesterol | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, SID1 transmembrane family member 1, ... | | Authors: | Hirano, Y, Ohto, U, Shimizu, T. | | Deposit date: | 2023-08-08 | | Release date: | 2024-06-12 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.77 Å) | | Cite: | Cryo-EM analysis reveals human SID-1 transmembrane family member 1 dynamics underlying lipid hydrolytic activity.
Commun Biol, 7, 2024
|
|
6S09
 | | C-terminally extended and N-terminally truncated variant of FimA E. coli at 1.5 Angstrom resolution | | Descriptor: | ACETIC ACID, FimA, SODIUM ION, ... | | Authors: | Zyla, D, Echeverria, B, Glockshuber, R. | | Deposit date: | 2019-06-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Donor strand sequence, rather than donor strand orientation, determines the stability and non-equilibrium folding of the type 1 pilus subunit FimA.
J.Biol.Chem., 295, 2020
|
|
1UQR
 | | Type II 3-dehydroquinate dehydratase (DHQase) from Actinobacillus pleuropneumoniae | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Maes, D, Gonzalez-Ramirez, L.A, Lopez-Jaramillo, J, Yu, B, De Bondt, H, Zegers, I, Afonina, E, Garcia-Ruiz, J.M, Gulnik, S. | | Deposit date: | 2003-10-16 | | Release date: | 2003-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Study of the Type II 3-Dehydroquinate Dehydratase from Actinobacillus Pleuropneumoniae
Acta Crystallogr.,Sect.D, 60, 2004
|
|
7VJH
 | | class II photolyase MmCPDII semiquinone to fully reduced TR-SFX studies (5 us time-point) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.-C, Nango, E, Ngura Putu, E.P.G, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Hosokawa, Y, Saft, M, Emmerich, H.-J, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Royant, A, Gad, W, Pang, A.H, Chang, C.-W, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2021-09-28 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme.
Nat.Chem., 14, 2022
|
|
5LGQ
 | | Crystal structure of mouse CARM1 in complex with ligand P2C3s | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol, 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, ... | | Authors: | Marechal, N, Troffer-Charlier, N, Cura, V, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-07-08 | | Release date: | 2017-03-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Transition state mimics are valuable mechanistic probes for structural studies with the arginine methyltransferase CARM1.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5ISG
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0707 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.418 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0707
To Be Published
|
|
4D01
 | | Crystal Structure of the Extracellular Domain of the Human Alpha9 Nicotinic Acetylcholine Receptor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-9 | | Authors: | Giastas, P, Zouridakis, M, Zarkadas, E, Tzartos, S.J. | | Deposit date: | 2014-04-23 | | Release date: | 2014-10-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | Crystal Structures of Free and Antagonist-Bound States of Human Alpha9 Nicotinic Receptor Extracellular Domain
Nat.Struct.Mol.Biol., 21, 2014
|
|
7VJE
 | | class II photolyase MmCPDII semiquinone to fully reduced TR-SFX studies (300 ns time-point) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.-C, Nango, E, Ngura Putu, E.P.G, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Hosokawa, Y, Saft, M, Emmerich, H.-J, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Royant, A, Gad, W, Pang, A.H, Chang, C.-W, Sugahara, M, Owada, S, Joti, Y, Yamashita, A, Tanaka, R, Tanaka, T, Luo, F.J, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | | Deposit date: | 2021-09-28 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme.
Nat.Chem., 14, 2022
|
|
6A9S
 | | The crystal structure of vaccinia virus A26 (residues 1-397) | | Descriptor: | 1,2-ETHANEDIOL, Protein A26 | | Authors: | Wang, H.C, Ko, T.Z, Luo, Y.C, Liao, Y.T, Chang, W. | | Deposit date: | 2018-07-16 | | Release date: | 2019-06-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Vaccinia viral A26 protein is a fusion suppressor of mature virus and triggers membrane fusion through conformational change at low pH.
Plos Pathog., 15, 2019
|
|
9JA3
 | | Herpes simplex virus type 1 polymerase machinery in complex with duplex DNA, acyclovir triphosphate and calcium ions | | Descriptor: | ACYCLOVIR TRIPHOSPHATE, CALCIUM ION, DNA (27-MER), ... | | Authors: | Wu, Y.Q, Chen, X.L, Jiang, Z.Y, Li, D.Y, Zhang, Z.Y, Dong, C.J. | | Deposit date: | 2024-08-24 | | Release date: | 2025-09-03 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis of herpes simplex type 1 virus DNA polymerase holoenzyme in DNA replication and acyclovir inhibition and proof-reading
To Be Published
|
|
6C86
 | |
7W4Y
 | | Crystal structure of PDE4D catalytic domain complexed with 33a | | Descriptor: | (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2021-11-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10002947 Å) | | Cite: | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
|
|
7F81
 | | Structure of the bacterial cellulose synthase subunit Z from Enterobacter sp. CJF-002 | | Descriptor: | GLYCEROL, Glucanase, S,R MESO-TARTARIC ACID | | Authors: | Fujiwara, T, Fujishima, A, Yao, M. | | Deposit date: | 2021-06-30 | | Release date: | 2022-02-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural snapshot of a glycoside hydrolase family 8 endo-beta-1,4-glucanase capturing the state after cleavage of the scissile bond.
Acta Crystallogr.,Sect.D, 78, 2022
|
|
7VKT
 | | cryo-EM structure of LTB4-bound BLT1 in complex with Gi protein | | Descriptor: | CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | He, Y, Wang, N. | | Deposit date: | 2021-10-01 | | Release date: | 2022-03-09 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis of leukotriene B4 receptor 1 activation.
Nat Commun, 13, 2022
|
|
5VBX
 | | Crystal structure of holo-[acyl-carrier-protein] synthase (AcpS) from Escherichia coli | | Descriptor: | 1,2-ETHANEDIOL, Holo-[acyl-carrier-protein] synthase, SODIUM ION | | Authors: | Marcella, A.M, Barb, A.W. | | Deposit date: | 2017-03-30 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure, High Affinity, and Negative Cooperativity of the Escherichia coli Holo-(Acyl Carrier Protein):Holo-(Acyl Carrier Protein) Synthase Complex.
J. Mol. Biol., 429, 2017
|
|
6C80
 | | Crystal structure of a flax cytokinin oxidase | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wan, L, Williams, S, Kobe, B. | | Deposit date: | 2018-01-23 | | Release date: | 2018-06-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural and functional insights into the modulation of the activity of a flax cytokinin oxidase by flax rust effector AvrL567-A.
Mol. Plant Pathol., 20, 2019
|
|
7W4X
 | | Crystal structure of PDE4D catalytic domain complexed with 17 | | Descriptor: | (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2021-11-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.20007324 Å) | | Cite: | Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
|
|
4Q9M
 | | Crystal structure of UPPs in complex with FPP and an allosteric inhibitor | | Descriptor: | 3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide, CADMIUM ION, FARNESYL DIPHOSPHATE, ... | | Authors: | Liu, S, Qiu, X. | | Deposit date: | 2014-05-01 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery and structural characterization of an allosteric inhibitor of bacterial cis-prenyltransferase.
Protein Sci., 24, 2015
|
|
5ISF
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0705 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0705
To Be Published
|
|
7KCO
 | | ROR gamma in complex with SCR2 and compound 3 | | Descriptor: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | Authors: | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
|
|
