2QXJ
 
 | | Crystal Structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone and Copper | | Descriptor: | COPPER (II) ION, Kallikrein-7, N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | | Authors: | Debela, M, Hess, P, Magdolen, V, Schechter, N.M, Bode, W, Goettig, P. | | Deposit date: | 2007-08-11 | | Release date: | 2008-01-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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5CT0
 | | Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol bound | | Descriptor: | 3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-23 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.008 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5FKQ
 | | Unraveling the first step of xyloglucan degradation by the soil saprophyte Cellvibrio japonicus through the functional and structural characterization of a potent GH74 endo-xyloglucanase | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, ENDO-1,4-BETA-GLUCANASE/XYLOGLUCANASE, ... | | Authors: | Attia, M, Stepper, J, Davies, G.J, Brumer, H. | | Deposit date: | 2015-10-19 | | Release date: | 2015-11-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Functional and Structural Characterization of a Potent Gh74 Endo-Xyloglucanase from the Soil Saprophyte Cellvibrio Japonicus Unravels the First Step of Xyloglucan Degradation.
FEBS J., 283, 2016
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6UJG
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published
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6I6M
 | | Papaver somniferum O-methyltransferase 1 | | Descriptor: | (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Acs Catalysis, 2019
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6QG8
 | | Structure of human Bcl-2 in complex with PUMA BH3 peptide | | Descriptor: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3 | | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | | Deposit date: | 2019-01-10 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
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5D2F
 | | 4-oxalocrotonate decarboxylase from Pseudomonas putida G7 - apo form | | Descriptor: | 1,2-ETHANEDIOL, 4-oxalocrotonate decarboxylase NahK, ACETATE ION, ... | | Authors: | Guimaraes, S.L, Nagem, R.A.P. | | Deposit date: | 2015-08-05 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.738 Å) | | Cite: | Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Biochemistry, 55, 2016
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8I5M
 | | Rat Kir4.1 in complex with PIP2 | | Descriptor: | ATP-sensitive inward rectifier potassium channel 10, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | | Authors: | Zhao, C, Guo, J. | | Deposit date: | 2023-01-26 | | Release date: | 2024-02-28 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Pharmacological inhibition of Kir4.1 evokes rapid-onset antidepressant responses.
Nat.Chem.Biol., 20, 2024
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5G02
 | | Crystal Structure of zebrafish Protein Arginine Methyltransferase 2 with SFG | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, LITHIUM ION, ... | | Authors: | Cura, V, Troffer-Charlier, N, Marechal, N, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-16 | | Release date: | 2016-11-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.451 Å) | | Cite: | Structural studies of protein arginine methyltransferase 2 reveal its interactions with potential substrates and inhibitors.
FEBS J., 284, 2017
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5D3Z
 | | Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor | | Descriptor: | CALCIUM ION, Erythronolide synthase, modules 5 and 6, ... | | Authors: | Bergeret, F, Argyropoulos, P, Boddy, C.N, Schmeing, T.M. | | Deposit date: | 2015-08-06 | | Release date: | 2015-12-09 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Towards a characterization of the structural determinants of specificity in the macrocyclizing thioesterase for deoxyerythronolide B biosynthesis.
Biochim.Biophys.Acta, 1860, 2015
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7P6J
 | | Crystal structure of glycosyl-enzyme intermediate of RBcel1 Y201F | | Descriptor: | Endoglucanase, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, ... | | Authors: | Collet, L, Dutoit, R. | | Deposit date: | 2021-07-16 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Highlighting the factors governing transglycosylation in the GH5_5 endo-1,4-beta-glucanase RBcel1.
Acta Crystallogr D Struct Biol, 78, 2022
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6QKK
 | | Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (1) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide, ... | | Authors: | Davis, S, Bueno, R.V, Dawson, A, Hunter, W.N. | | Deposit date: | 2019-01-29 | | Release date: | 2020-02-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors
Acta Crystallogr.,Sect.D, 78, 2022
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7SFG
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Cofactor SAM | | Descriptor: | 1,2-ETHANEDIOL, DNA (cytosine-5)-methyltransferase 1, DNA Strand 1, ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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6EWB
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7C71
 | | Crystal structure of beta-glycosides-binding protein (E117A) of ABC transporter in an open state | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SULFITE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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6U6C
 | | Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and GSK2-bound form | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ... | | Authors: | Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-08-29 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Protein Sci., 29, 2020
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8I5N
 | | Rat Kir4.1 in complex with PIP2 and Lys05 | | Descriptor: | ATP-sensitive inward rectifier potassium channel 10, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | | Authors: | Zhao, C, Guo, J. | | Deposit date: | 2023-01-26 | | Release date: | 2024-02-28 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Pharmacological inhibition of Kir4.1 evokes rapid-onset antidepressant responses.
Nat.Chem.Biol., 20, 2024
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5DTJ
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2QYV
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8IU2
 | | Cryo-EM structure of Long-wave-sensitive opsin 1 | | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Peng, Q, Cheng, X.Y, Li, J, Lu, Q.Y, Li, Y.Y, Zhang, J. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Cryo-EM structure of Long-wave-sensitive opsin 1
To Be Published
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2R1V
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5DWM
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2QXI
 | | High resolution structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone | | Descriptor: | Kallikrein-7, N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | | Authors: | Debela, M, Hess, P, Magdolen, V, Schechter, N.M, Bode, W, Goettig, P. | | Deposit date: | 2007-08-11 | | Release date: | 2008-01-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2R1T
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6ANK
 | | Synaptotagmin-7, C2A- and C2B-domains | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Synaptotagmin-7 | | Authors: | Tomchick, D.R, Rizo, J, Voleti, R. | | Deposit date: | 2017-08-13 | | Release date: | 2017-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Exceptionally tight membrane-binding may explain the key role of the synaptotagmin-7 C2A domain in asynchronous neurotransmitter release.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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