6R0T
 
 | | Getah virus macro domain in complex with ADPr in open conformation | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Non-structural polyprotein, ... | | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | | Deposit date: | 2019-03-13 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
|
|
6QYA
 | |
6R0R
 | | Getah virus macro domain in complex with ADPr covalently bond to Cys34 | | Descriptor: | 1,2-ETHANEDIOL, Non-structural polyprotein, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate | | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | | Deposit date: | 2019-03-13 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
|
|
8G5U
 | | Crystal structure of TnmK2 complexed with TNM B | | Descriptor: | TnmK2, methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate | | Authors: | Liu, Y.-C, Gui, C, Shen, B. | | Deposit date: | 2023-02-14 | | Release date: | 2023-10-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis.
Nat.Chem.Biol., 20, 2024
|
|
6WYZ
 | | Crystal structure of Pseudomonas 7A Glutaminase-Asparaginase (mutant K173M) in complex with D-Glu at pH 5.5 | | Descriptor: | D-GLUTAMIC ACID, Glutaminase-asparaginase | | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | | Deposit date: | 2020-05-13 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria.
Sci Rep, 10, 2020
|
|
3Q9Z
 | | Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 6.5 | | Descriptor: | 1,2,5,8-tetrahydroxyanthracene-9,10-dione, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Ranchio, A, Papinutto, E. | | Deposit date: | 2011-01-10 | | Release date: | 2012-01-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional analysis of the flexible regions of the catalytic alpha-subunit of protein kinase CK2
To be Published
|
|
6WZ4
 | | Complex of mutant (K173M) of Pseudomonas 7A Glutaminase-Asparaginase with L-Asp at pH 6. Covalent acyl-enzyme intermediate | | Descriptor: | ASPARTIC ACID, Glutaminase-asparaginase | | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | | Deposit date: | 2020-05-13 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria.
Sci Rep, 10, 2020
|
|
8K4N
 | | Structure of GPR34-Gi complex | | Descriptor: | (2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid, 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: | Wong, T.S, Zeng, Z.C, Xiong, T.T, Gan, S.Y, He, G.D, Du, Y. | | Deposit date: | 2023-07-20 | | Release date: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Cryo-EM structure of GPR34-Gi complex
To Be Published
|
|
5H6U
 | | Structure of alginate-binding protein AlgQ2 in complex with an alginate pentasaccharide | | Descriptor: | AlgQ2, CALCIUM ION, beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid | | Authors: | Uenishi, K, Kaneko, A, Maruyama, Y, Mikami, B, Murata, K, Hashimoto, W. | | Deposit date: | 2016-11-15 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.006 Å) | | Cite: | A solute-binding protein in the closed conformation induces ATP hydrolysis in a bacterial ATP-binding cassette transporter involved in the import of alginate
J. Biol. Chem., 292, 2017
|
|
6I5G
 | | X-ray structure of human soluble Epoxide Hydrolase C-terminal Domain (hsEH CTD)in complex with 15d-PGJ2 | | Descriptor: | (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2 | | Authors: | Abis, G, Kopec, J, Yue, W.W, Conte, M.R. | | Deposit date: | 2018-11-13 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 15-deoxy-Delta12,14-Prostaglandin J2inhibits human soluble epoxide hydrolase by a dual orthosteric and allosteric mechanism.
Commun Biol, 2, 2019
|
|
6O6F
 | | Co-crystal structure of Mcl1 with inhibitor | | Descriptor: | (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-03-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
|
|
6UD2
 | | co-crystal structure of compound 1 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
|
|
3EFT
 | | Crystal structure of the complex between Carbonic Anhydrase II and a spin-labeled sulfonamide incorporating TEMPO moiety | | Descriptor: | 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2008-09-10 | | Release date: | 2009-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Dissecting the Inhibition Mechanism of Cytosolic versus Transmembrane Carbonic Anhydrases by ESR
J.Phys.Chem.B, 113, 2009
|
|
8GCM
 | | Cryo-EM Structure of the Prostaglandin E Receptor EP4 Coupled to G Protein | | Descriptor: | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one, 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: | Huang, S.M, Xiong, M.Y, Liu, L, Mu, J, Sheng, C, Sun, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
8GDA
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein | | Descriptor: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Shenming, H, Mengyao, X, Lei, L, Jiangqian, M, Sheng, C, Jinpeng, S. | | Deposit date: | 2023-03-03 | | Release date: | 2024-01-10 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
6L0U
 | |
6R3O
 | | Aspergillus niger ferric acid decarboxylase (Fdc) L439G variant in complex with prFMN (purified in the radical form) and phenylpropiolic acid | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, Leys, D. | | Deposit date: | 2019-03-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
to be published
|
|
8K5Y
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
|
|
8K5X
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | (6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
|
|
8TFA
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with myo-5-PP-IP4, produced upon myo-(2OH)-IP5 phosphorylation by TvIPK | | Descriptor: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | Authors: | Zong, G, Wang, H, Shears, S.B. | | Deposit date: | 2023-07-09 | | Release date: | 2023-11-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus.
Embo J., 43, 2024
|
|
6U2N
 | | PCSK9 in complex with compound 4 | | Descriptor: | 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Lu, J, Soisson, S. | | Deposit date: | 2019-08-20 | | Release date: | 2019-11-06 | | Last modified: | 2020-01-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9.
Cell Chem Biol, 27, 2020
|
|
6OOH
 | | CTX-M-27 Beta Lactamase with Compound 14 | | Descriptor: | 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase | | Authors: | Kemp, M, Chen, Y. | | Deposit date: | 2019-04-23 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
|
|
8T98
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with Scyllo-3-PP-(1,2,4,5)IP4, Mg, and Fluoride ion | | Descriptor: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | Authors: | Zong, G, Wang, H, Shears, S.B. | | Deposit date: | 2023-06-23 | | Release date: | 2023-11-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus.
Embo J., 43, 2024
|
|
8K9R
 | | Cryo EM structure of the products-bound PGAP1(Bst1)-H443N from Chaetomium thermophilum | | Descriptor: | 2-amino-2-deoxy-alpha-D-glucopyranose, 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate, 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate, ... | | Authors: | Li, T, Hong, J, Qu, Q, Li, D. | | Deposit date: | 2023-08-01 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
|
|
8G4A
 | |
