3WL6
| Crystal Structure of pOPH Native | Descriptor: | CITRIC ACID, Oxidized polyvinyl alcohol hydrolase | Authors: | Yang, Y, Ko, T.P, Li, J.H, Liu, L, Huang, C.H, Chan, H.C, Ren, F.F, Jia, D.X, Wang, A.H.-J, Guo, R.T, Chen, J, Du, G.C. | Deposit date: | 2013-11-08 | Release date: | 2014-09-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural insights into enzymatic degradation of oxidized polyvinyl alcohol Chembiochem, 15, 2014
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6P4O
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8DC0
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3WOD
| RNA polymerase-gp39 complex | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Tagami, S, Sekine, S, Minakhin, L, Esyunina, D, Akasaka, R, Shirouzu, M, Kulbachinskiy, A, Severinov, K, Yokoyama, S. | Deposit date: | 2013-12-26 | Release date: | 2014-03-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural basis for promoter specificity switching of RNA polymerase by a phage factor. Genes Dev., 28, 2014
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6PI5
| The evolving story of AtzT, a periplasmic binding protein | Descriptor: | Atrazine periplasmic binding protein, DIMETHYL SULFOXIDE, GUANINE | Authors: | Peat, T.S, Newman, J, Scott, C, Esquirol, L, Dennis, M, Nebl, T. | Deposit date: | 2019-06-26 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | The evolving story of AtzT, a periplasmic binding protein. Acta Crystallogr D Struct Biol, 75, 2019
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3WQN
| Crystal structure of Rv3378c_Y51F with TPP | Descriptor: | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate, Diterpene synthase, PHOSPHATE ION | Authors: | Chan, H.C, Feng, X, Ko, T.P, Huang, C.H, Hu, Y, Zheng, Y, Bogue, S, Nakano, C, Hoshino, T, Zhang, L, Lv, P, Liu, W, Crick, D.C, Liang, P.H, Wang, A.H, Oldfield, E, Guo, R.T. | Deposit date: | 2014-01-28 | Release date: | 2014-02-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis. J.Am.Chem.Soc., 136, 2014
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8DK4
| Peroxisome proliferator-activated receptor gamma in complex with VSP-51-2 | Descriptor: | 5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | Authors: | Ma, L, Zhou, X.E, Suino-Powell, K, Hou, N, Zhou, Z, Luo, J, Xu, H.E, Yi, W. | Deposit date: | 2022-07-02 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of VSP-51-2 as the Novel and Safe PPAR gamma Modulator: Structure-Based Design, Biological Validation and Crystal Analysis To Be Published
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3WQV
| Crystal structure of Ostrinia furnacalis Group I chitinase catalytic domain in complex with a(GlcN)5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Chen, L, Zhou, Y, Yang, Q. | Deposit date: | 2014-02-03 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.043 Å) | Cite: | Fully deacetylated chitooligosaccharides act as efficient glycoside hydrolase family 18 chitinase inhibitors. J.Biol.Chem., 289, 2014
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6PBG
| Crystal structure of WD-repeat domain of human coatomer subunit Alpha (COPA) | Descriptor: | Coatomer subunit alpha, L(+)-TARTARIC ACID, UNKNOWN ATOM OR ION | Authors: | Halabelian, L, Zeng, H, Dong, A, Loppnau, P, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-13 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal structure of W repeat domain of human coatomer subunit Alpha (COPA) to be published
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6PDY
| Msp1-substrate complex in open conformation | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | Authors: | Wang, L, Myasnikov, A, Pan, X, Walter, P. | Deposit date: | 2019-06-19 | Release date: | 2020-02-12 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structure of the AAA protein Msp1 reveals mechanism of mislocalized membrane protein extraction. Elife, 9, 2020
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2IT7
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6P0R
| Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor | Descriptor: | (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine, Histone-lysine N-methyltransferase SUV39H2, UNKNOWN ATOM OR ION, ... | Authors: | Halabelian, L, Dong, A, Zeng, H, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2019-05-17 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor to be published
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8E64
| Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor | Descriptor: | (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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6PQP
| Cryo-EM structure of the human TRPA1 ion channel in complex with the covalent agonist BITC | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-benzylthioformamide, ... | Authors: | Suo, Y, Wang, Z, Zubcevic, L, Hsu, A.L, He, Q, Borgnia, M.J, Ji, R.-R, Lee, S.-Y. | Deposit date: | 2019-07-09 | Release date: | 2020-01-08 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | Structural Insights into Electrophile Irritant Sensing by the Human TRPA1 Channel. Neuron, 105, 2020
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6PFL
| Crystal structure of Human HUWE1 WWE domain in complex with ADPR | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, E3 ubiquitin-protein ligase HUWE1, UNKNOWN ATOM OR ION | Authors: | Halabelian, L, Zeng, H, Dong, A, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-21 | Release date: | 2019-07-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of Human HUWE1 WWE domain in complex with ADPR to be published
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8E63
| Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E65
| Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor | Descriptor: | (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E68
| Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor | Descriptor: | (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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6P7I
| Crystal structure of Human PRMT6 in complex with S-Adenosyl-L-Homocysteine and YS17-117 Compound | Descriptor: | GLYCEROL, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide, ... | Authors: | Halabelian, L, Dong, A, Zeng, H, Li, Y, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-05 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor J.Med.Chem., 63, 2020
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6PI6
| The evolving story of AtzT, a periplasmic binding protein | Descriptor: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol, Atrazine periplasmic binding protein, DIMETHYL SULFOXIDE | Authors: | Peat, T.S, Newman, J, Scott, C, Esquirol, L, Dennis, M, Nebl, T. | Deposit date: | 2019-06-26 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The evolving story of AtzT, a periplasmic binding protein. Acta Crystallogr D Struct Biol, 75, 2019
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6PNT
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3WMB
| Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q1 | Descriptor: | 2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase | Authors: | Liu, T, Zhou, Y, Chen, L, Yang, Q. | Deposit date: | 2013-11-16 | Release date: | 2014-11-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two beta-GlcNAcase homologs Sci Rep, 4, 2014
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7KUW
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5YLC
| Crystal Structure of MCR-1 Catalytic Domain | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION | Authors: | Wei, P.C, Song, G.J, Shi, M.Y, Zhou, Y.F, Liu, Y, Lei, J, Chen, P, Yin, L. | Deposit date: | 2017-10-17 | Release date: | 2017-11-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Substrate analog interaction with MCR-1 offers insight into the rising threat of the plasmid-mediated transferable colistin resistance. FASEB J., 32, 2018
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3WQL
| Crystal structure of Rv3378c with Mg2+ and PPi | Descriptor: | Diterpene synthase, MAGNESIUM ION | Authors: | Chan, H.C, Feng, X, Ko, T.P, Huang, C.H, Hu, Y, Zheng, Y, Bogue, S, Nakano, C, Hoshino, T, Zhang, L, Lv, P, Liu, W, Crick, D.C, Liang, P.H, Wang, A.H, Oldfield, E, Guo, R.T. | Deposit date: | 2014-01-28 | Release date: | 2014-02-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis. J.Am.Chem.Soc., 136, 2014
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