5F13
 
 | | Structure of Mn bound DUF89 from Saccharomyces cerevisiae | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Nocek, B, Skarina, T, Joachimiak, A, Savchenko, A, Yakunin, A. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | A family of metal-dependent phosphatases implicated in metabolite damage-control.
Nat.Chem.Biol., 12, 2016
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3NO7
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4MSK
 | | Co-crystal structure of tankyrase 1 with compound 34 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MT9
 | | Co-crystal structure of tankyrase 1 with compound 49 | | Descriptor: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-19 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MSG
 | | Crystal structure of tankyrase 1 with compound 22 | | Descriptor: | 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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7DB7
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound GDI05-001 | | Descriptor: | 1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ... | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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7DAW
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase | | Descriptor: | Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, SULFATE ION | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-18 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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7DB8
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound PF-3845 | | Descriptor: | N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ... | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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4HGT
 | | Crystal structure of ck1d with compound 13 | | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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4HGL
 | | Crystal structure of ck1g3 with compound 1 | | Descriptor: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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5UFJ
 | | Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6 | | Descriptor: | 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2017-01-04 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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5U3I
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | | Descriptor: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2016-12-02 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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7ENQ
 | | Crystal structure of human NAMPT in complex with compound NAT | | Descriptor: | 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Wang, G, Wu, C, Liu, M, Yao, H, Li, C, Wang, L, Tang, Y. | | Deposit date: | 2021-04-19 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.204966 Å) | | Cite: | Discovery of small-molecule activators of nicotinamide phosphoribosyltransferase (NAMPT) and their preclinical neuroprotective activity.
Cell Res., 32, 2022
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8YOY
 | | Structure of HKU1A RBD with TMPRSS2 | | Descriptor: | Spike protein S1, Transmembrane protease serine 2 | | Authors: | Gao, X, Cui, S, Ding, W, Shang, K, Zhu, H, Zhu, K. | | Deposit date: | 2024-03-14 | | Release date: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Structural basis for the interaction between human coronavirus HKU1 spike receptor binding domain and its receptor TMPRSS2.
Cell Discov, 10, 2024
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8YQQ
 | | Structure of HKU1B RBD with TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, Transmembrane protease serine 2 | | Authors: | Gao, X, Cui, S, Ding, W, Zhu, K, Shang, K, Zhu, H. | | Deposit date: | 2024-03-19 | | Release date: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.95 Å) | | Cite: | Structural basis for the interaction between human coronavirus HKU1 spike receptor binding domain and its receptor TMPRSS2.
Cell Discov, 10, 2024
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7YC2
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5GZB
 | | Crystal Structure of Transcription Factor TEAD4 in Complex with M-CAT DNA | | Descriptor: | DNA (5'-D(*GP*AP*GP*AP*GP*GP*AP*AP*TP*GP*CP*AP*A)-3'), DNA (5'-D(*TP*TP*GP*CP*AP*TP*TP*CP*CP*TP*CP*TP*C)-3'), GLYCEROL, ... | | Authors: | He, F, Shi, Z.B, Zhou, Z.C. | | Deposit date: | 2016-09-28 | | Release date: | 2017-04-19 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.704 Å) | | Cite: | DNA-binding mechanism of the Hippo pathway transcription factor TEAD4
Oncogene, 36, 2017
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5BPP
 | | Structure of human Leukotriene A4 hydrolase in complex with inhibitor 4AZ | | Descriptor: | 2-(4-butoxyphenyl)-N-hydroxyacetamide, ACETATE ION, Leukotriene A-4 hydrolase, ... | | Authors: | Huang, J, Dong, N.N, Xiao, Q, Ou, P.Y, Wu, D, Lu, W.Q. | | Deposit date: | 2015-05-28 | | Release date: | 2016-08-10 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Bufexamac ameliorates LPS-induced acute lung injury in mice by targeting LTA4H
Sci Rep, 6, 2016
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7YSX
 | | Crystal structure of PDE4D complexed with licoisoflavone A | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-13 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7YQF
 | | Crystal structure of PDE4D complexed with glycyrrhisoflavone | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-06 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6OQ8
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6OQ7
 | | Structure of the GTD domain of Clostridium difficile toxin B in complex with VHH E3 | | Descriptor: | E3, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Chen, P, Lam, K, Jin, R. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure of the full-length Clostridium difficile toxin B.
Nat.Struct.Mol.Biol., 26, 2019
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7U1Z
 | | Crystal structure of the DRBD and CROPs of TcdA | | Descriptor: | SULFATE ION, Toxin A | | Authors: | Baohua, C, Peng, C, Kay, P, Rongsheng, J. | | Deposit date: | 2022-02-22 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Structure and conformational dynamics of Clostridioides difficile toxin A.
Life Sci Alliance, 5, 2022
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7WGX
 | | SARS-CoV-2 spike glycoprotein trimer in closed state after treatment with Cathepsin L | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ... | | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | | Deposit date: | 2021-12-29 | | Release date: | 2023-01-04 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies
Cell Discov, 8, 2022
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7WGY
 | | SARS-CoV-2 spike glycoprotein trimer in Intermediate state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | | Deposit date: | 2021-12-29 | | Release date: | 2023-01-04 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies
Cell Discov, 8, 2022
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