6JVN
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![BU of 6jvn by Molmil](/molmil-images/mine/6jvn) | Crystal structure of human MTH1 in complex with compound MI1020 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVS
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![BU of 6jvs by Molmil](/molmil-images/mine/6jvs) | Crystal structure of human MTH1 in complex with compound MI1029 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVK
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![BU of 6jvk by Molmil](/molmil-images/mine/6jvk) | Crystal structure of human MTH1 in complex with compound MI1012 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVT
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![BU of 6jvt by Molmil](/molmil-images/mine/6jvt) | Crystal structure of human MTH1 in complex with compound MI1030 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVJ
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![BU of 6jvj by Molmil](/molmil-images/mine/6jvj) | Crystal structure of human MTH1 in complex with compound MI1006 | Descriptor: | 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.297 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVR
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![BU of 6jvr by Molmil](/molmil-images/mine/6jvr) | Crystal structure of human MTH1 in complex with compound MI1026 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVI
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![BU of 6jvi by Molmil](/molmil-images/mine/6jvi) | Crystal structure of human MTH1 in complex with compound MI0861 | Descriptor: | (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.249 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVP
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![BU of 6jvp by Molmil](/molmil-images/mine/6jvp) | Crystal structure of human MTH1 in complex with compound MI1024 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVG
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![BU of 6jvg by Molmil](/molmil-images/mine/6jvg) | Crystal structure of human MTH1 in complex with compound MI0639 | Descriptor: | 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.844 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVQ
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![BU of 6jvq by Molmil](/molmil-images/mine/6jvq) | Crystal structure of human MTH1 in complex with compound MI1025 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.197 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVO
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![BU of 6jvo by Molmil](/molmil-images/mine/6jvo) | Crystal structure of human MTH1 in complex with compound MI1022 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVH
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![BU of 6jvh by Molmil](/molmil-images/mine/6jvh) | Crystal structure of human MTH1 in complex with compound MI0320 | Descriptor: | 4-amino-6-fluoroquinoline-3-carbohydrazide, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVM
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![BU of 6jvm by Molmil](/molmil-images/mine/6jvm) | Crystal structure of human MTH1 in complex with compound MI1016 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVF
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![BU of 6jvf by Molmil](/molmil-images/mine/6jvf) | Crystal structure of human apo MTH1 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVL
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![BU of 6jvl by Molmil](/molmil-images/mine/6jvl) | Crystal structure of human MTH1 in complex with compound MI1014 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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5WYB
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![BU of 5wyb by Molmil](/molmil-images/mine/5wyb) | Structure of Pseudomonas aeruginosa DspI | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, Probable enoyl-CoA hydratase/isomerase | Authors: | Liu, L, Peng, C, Li, T, Li, C, He, L, Song, Y, Zhu, Y, Shen, Y, Bao, R. | Deposit date: | 2017-01-12 | Release date: | 2018-01-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural and functional studies on Pseudomonas aeruginosa DspI: implications for its role in DSF biosynthesis. Sci Rep, 8, 2018
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5WYD
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![BU of 5wyd by Molmil](/molmil-images/mine/5wyd) | Structural of Pseudomonas aeruginosa DspI | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, ... | Authors: | Liu, L, Peng, C, Li, T, Li, C, He, L, Song, Y, Zhu, Y, Shen, Y, Bao, R. | Deposit date: | 2017-01-12 | Release date: | 2018-01-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structural and functional studies on Pseudomonas aeruginosa DspI: implications for its role in DSF biosynthesis. Sci Rep, 8, 2018
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1XR1
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![BU of 1xr1 by Molmil](/molmil-images/mine/1xr1) | Crystal structure of hPim-1 kinase in complex with AMP-PNP at 2.1 A Resolution | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Qian, K.C, Wang, L, Hickey, E.R, Studts, J, Barringer, K, Peng, C, Kronkaitis, A, Li, J, White, A, Mische, S, Farmer, B. | Deposit date: | 2004-10-13 | Release date: | 2004-11-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis of Constitutive Activity and a Unique Nucleotide Binding Mode of Human Pim-1 Kinase. J.Biol.Chem., 280, 2005
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1XQZ
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![BU of 1xqz by Molmil](/molmil-images/mine/1xqz) | Crystal Structure of hPim-1 kinase at 2.1 A resolution | Descriptor: | Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Qian, K.C, Wang, L, Hickey, E.R, Studts, J, Barringer, K, Peng, C, Kronkaitis, A, Li, J, White, A, Mische, S, Farmer, B. | Deposit date: | 2004-10-13 | Release date: | 2004-11-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis of Constitutive Activity and a Unique Nucleotide Binding Mode of Human Pim-1 Kinase. J.Biol.Chem., 280, 2005
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5YEI
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![BU of 5yei by Molmil](/molmil-images/mine/5yei) | Mechanistic insight into the regulation of Pseudomonas aeruginosa aspartate kinase | Descriptor: | Aspartokinase, GLYCEROL, LYSINE, ... | Authors: | Li, C, Yang, M, Liu, L, Peng, C, Li, T, He, L, Song, Y, Zhu, Y, Bao, R. | Deposit date: | 2017-09-17 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Mechanistic insights into the allosteric regulation of Pseudomonas aeruginosa aspartate kinase. Biochem.J., 475, 2018
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7U1Z
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![BU of 7u1z by Molmil](/molmil-images/mine/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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7END
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![BU of 7end by Molmil](/molmil-images/mine/7end) | |
7EN9
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![BU of 7en9 by Molmil](/molmil-images/mine/7en9) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 | Descriptor: | 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7EN8
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![BU of 7en8 by Molmil](/molmil-images/mine/7en8) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04 | Descriptor: | 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7ENE
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![BU of 7ene by Molmil](/molmil-images/mine/7ene) | |