5SJK
 
 | | Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one | | Descriptor: | 5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Kyburz, E, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6S4K
 | | The crystal structure of glycogen phosphorylase in complex with 12 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6S4O
 | | The crystal structure of glycogen phosphorylase in complex with 9 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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5SHU
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3,5,6,7-tetrahydropyrrolo[3,2-f]benzimidazole | | Descriptor: | 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6J30
 | | yeast proteasome in Ub-engaged state (C2) | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Cong, Y. | | Deposit date: | 2019-01-03 | | Release date: | 2019-03-20 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structural Snapshots of 26S Proteasome Reveal Tetraubiquitin-Induced Conformations.
Mol. Cell, 73, 2019
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6S4R
 | | The crystal structure of glycogen phosphorylase in complex with 11 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Papaioannou, O.S.E, Solovou, T.G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6J2N
 | | yeast proteasome in substrate-processing state (C3-b) | | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | | Authors: | Cong, Y. | | Deposit date: | 2019-01-02 | | Release date: | 2019-03-20 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Structural Snapshots of 26S Proteasome Reveal Tetraubiquitin-Induced Conformations.
Mol. Cell, 73, 2019
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7YOK
 | | Crystal Structure of Tetra mutant (D67E, A68P, L98I, A301S) tetra mutant of O-acetyl-L-serine sulfhydrylase from Haemophilus influenzae at 2.8 A | | Descriptor: | Cysteine synthase | | Authors: | Saini, N, Kumar, N, Rahisuddin, R, Singh, A.K. | | Deposit date: | 2022-08-01 | | Release date: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Crystal Structure of Tetra mutant (D67E, A68P, L98I, A301S) tetra mutant of O-acetyl-L-serine sulfhydrylase from Haemophilus influenzae at 2.8 A
To Be Published
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3A8I
 | | Crystal Structure of ET-EHred-5-CH3-THF complex | | Descriptor: | 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, Aminomethyltransferase, Glycine cleavage system H protein, ... | | Authors: | Okamura-Ikeda, K, Hosaka, H. | | Deposit date: | 2009-10-06 | | Release date: | 2010-04-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal structure of aminomethyltransferase in complex with dihydrolipoyl-H-protein of the glycine cleavage system: implications for recognition of lipoyl protein substrate, disease-related mutations, and reaction mechanism
J.Biol.Chem., 285, 2010
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4QMV
 | | MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]AMINO}-1,2,3,4-TETRAHYDRO-1,4-EPIMINONAPHTHALEN-9-YL]-2-OXOETHYL}ACETAMIDE | | Descriptor: | 1,2-ETHANEDIOL, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, SERINE/THREONINE-PROTEIN KINASE 24 | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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3IEJ
 | | Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements | | Descriptor: | 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol, Cathepsin S | | Authors: | Bembenek, S. | | Deposit date: | 2009-07-22 | | Release date: | 2009-10-06 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.
Bioorg.Med.Chem.Lett., 19, 2009
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7YMM
 | | PSII-Pcb Tetramer of Acaryochloris Marina | | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Shen, L.L, Gao, Y.Z, Wang, W.D, Zhang, X, Shen, J.R, Wang, P.Y, Han, G.Y. | | Deposit date: | 2022-07-28 | | Release date: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of a large photosystem II supercomplex from Acaryochloris marina.
To Be Published
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3ADW
 | | Human PPARgamma ligand-binding domain in complex with 5-methoxy-indole acetate and 15-oxo-eicosatetraenoic acid | | Descriptor: | (5-methoxy-1H-indol-3-yl)acetic acid, (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Waku, T, Shiraki, T, Oyama, T, Morikawa, K. | | Deposit date: | 2010-01-29 | | Release date: | 2010-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Embo J., 29, 2010
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5YIH
 | | Crystal structure of tetrameric Nucleoside diphosphate kinase at 1.98 A resolution from Acinetobacter baumannii | | Descriptor: | MAGNESIUM ION, Nucleoside diphosphate kinase | | Authors: | Bairagya, H.R, Sikarwar, J, Iqbal, N, Singh, P.K, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2017-10-04 | | Release date: | 2017-10-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structure of tetrameric Nucleoside diphosphate kinase at 1.98 A resolution from Acinetobacter baumannii
To Be Published
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6J56
 | | Crystal structure of Myosin VI CBD in complex with Tom1 MBM | | Descriptor: | Peptide from Target of Myb protein 1, Unconventional myosin-VI | | Authors: | Hu, S, Pan, L. | | Deposit date: | 2019-01-10 | | Release date: | 2019-08-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Structure of Myosin VI/Tom1 complex reveals a cargo recognition mode of Myosin VI for tethering.
Nat Commun, 10, 2019
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6ANN
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4R82
 | | Streptomyces globisporus C-1027 NADH:FAD oxidoreductase SgcE6 in complex with NAD and FAD fragments | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Tan, K, Bigelow, L, Clancy, S, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2014-08-29 | | Release date: | 2014-10-01 | | Last modified: | 2016-11-02 | | Method: | X-RAY DIFFRACTION (1.659 Å) | | Cite: | Crystal Structures of SgcE6 and SgcC, the Two-Component Monooxygenase That Catalyzes Hydroxylation of a Carrier Protein-Tethered Substrate during the Biosynthesis of the Enediyne Antitumor Antibiotic C-1027 in Streptomyces globisporus.
Biochemistry, 55, 2016
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6J2C
 | | Yeast proteasome in translocation competent state (C3-a) | | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | | Authors: | Cong, Y. | | Deposit date: | 2019-01-01 | | Release date: | 2019-03-13 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (7 Å) | | Cite: | Structural Snapshots of 26S Proteasome Reveal Tetraubiquitin-Induced Conformations.
Mol. Cell, 73, 2019
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8FCN
 | | Cryo-EM structure of p97:UBXD1 VIM-only state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCT
 | | Cryo-EM structure of p97:UBXD1 lariat mutant | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCP
 | | Cryo-EM structure of p97:UBXD1 para state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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6LW8
 | | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | | Descriptor: | (4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine, DNA ligase A, GLYCEROL, ... | | Authors: | Ramachandran, R, Afsar, M, Shukla, A. | | Deposit date: | 2020-02-07 | | Release date: | 2021-02-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A.
J.Struct.Biol., 213, 2021
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5TOL
 | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-10-18 | | Release date: | 2016-11-23 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5U62
 | | Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | | Descriptor: | (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ... | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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8UHO
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-09 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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