8IM6
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![BU of 8im6 by Molmil](/molmil-images/mine/8im6) | Crystal structure of HCoV 229E main protease in complex with PF07304814 | Descriptor: | 3C-like proteinase, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | Authors: | Zhou, Y.R, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2023-03-06 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural basis of main proteases of HCoV-229E bound to inhibitor PF-07304814 and PF-07321332. Biochem.Biophys.Res.Commun., 657, 2023
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7U34
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![BU of 7u34 by Molmil](/molmil-images/mine/7u34) | The structure of phosphoglucose isomerase from Aspergillus fumigatus | Descriptor: | CHLORIDE ION, CITRATE ANION, GLYCEROL, ... | Authors: | Yan, K, Kowalski, B, Fang, W, van Aalten, D. | Deposit date: | 2022-02-25 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Phosphoglucose Isomerase Is Important for Aspergillus fumigatus Cell Wall Biogenesis. Mbio, 13, 2022
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7JHY
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![BU of 7jhy by Molmil](/molmil-images/mine/7jhy) | Type IV-B CRISPR Complex | Descriptor: | Csf2 (Cas7), Csf4 (Cas11), RNA (31-MER) | Authors: | Bravo, J.P.K, Taylor, D.W. | Deposit date: | 2020-07-21 | Release date: | 2021-03-31 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure of a type IV CRISPR-Cas ribonucleoprotein complex. Iscience, 24, 2021
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3BR9
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![BU of 3br9 by Molmil](/molmil-images/mine/3br9) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-21 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSC
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![BU of 3bsc by Molmil](/molmil-images/mine/3bsc) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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5GT8
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![BU of 5gt8 by Molmil](/molmil-images/mine/5gt8) | Crystal Structure of apo-CASTOR1 | Descriptor: | GATS-like protein 3 | Authors: | Guo, L, Deng, D. | Deposit date: | 2016-08-18 | Release date: | 2017-08-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of arginine sensor CASTOR1 in arginine-bound and ligand free states Biochem. Biophys. Res. Commun., 508, 2019
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5GT7
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![BU of 5gt7 by Molmil](/molmil-images/mine/5gt7) | Crystal Structure of Arg-bound CASTOR1 | Descriptor: | ARGININE, GATS-like protein 3, MALONATE ION | Authors: | Guo, L, Deng, D. | Deposit date: | 2016-08-18 | Release date: | 2017-08-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.048 Å) | Cite: | Crystal structures of arginine sensor CASTOR1 in arginine-bound and ligand free states Biochem. Biophys. Res. Commun., 508, 2019
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7XPQ
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![BU of 7xpq by Molmil](/molmil-images/mine/7xpq) | |
7XPO
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![BU of 7xpo by Molmil](/molmil-images/mine/7xpo) | Crystal Structure of UDP-Glc/GlcNAc 4-Epimerase with NAD/UDP-Glc | Descriptor: | GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-glucose 4-epimerase, ... | Authors: | Chen, Y.H, Wang, X.C, Zhang, C.R. | Deposit date: | 2022-05-05 | Release date: | 2023-05-17 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A maize epimerase modulates cell wall synthesis and glycosylation during stomatal morphogenesis. Nat Commun, 14, 2023
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7XPP
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![BU of 7xpp by Molmil](/molmil-images/mine/7xpp) | |
7D9O
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![BU of 7d9o by Molmil](/molmil-images/mine/7d9o) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9P
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![BU of 7d9p by Molmil](/molmil-images/mine/7d9p) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9Q
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![BU of 7d9q by Molmil](/molmil-images/mine/7d9q) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7VUJ
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![BU of 7vuj by Molmil](/molmil-images/mine/7vuj) | Cryo-EM structure of a class A orphan GPCR | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | Deposit date: | 2021-11-02 | Release date: | 2021-12-29 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139. Cell Res., 32, 2022
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7VUI
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![BU of 7vui by Molmil](/molmil-images/mine/7vui) | Cryo-EM structure of a class A orphan GPCR | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, Chimera of Endo-1,4-beta-xylanase and Probable G-protein coupled receptor 139, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | Deposit date: | 2021-11-02 | Release date: | 2021-12-29 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139. Cell Res., 32, 2022
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7VUH
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![BU of 7vuh by Molmil](/molmil-images/mine/7vuh) | Cryo-EM structure of a class A orphan GPCR | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, 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: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | Deposit date: | 2021-11-02 | Release date: | 2021-12-29 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139. Cell Res., 32, 2022
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7VUG
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![BU of 7vug by Molmil](/molmil-images/mine/7vug) | Cryo-EM structure of a class A orphan GPCR in complex with Gi | Descriptor: | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide, Chimera of Endo-1,4-beta-xylanase and Probable G-protein coupled receptor 139, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Liu, Z.J, Hua, T, Zhou, Y.L, Wu, L.J. | Deposit date: | 2021-11-02 | Release date: | 2021-12-29 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139. Cell Res., 32, 2022
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7YAW
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![BU of 7yaw by Molmil](/molmil-images/mine/7yaw) | Crystal structure of ZAK in complex with compound YH-180 | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2022-06-28 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov). J.Med.Chem., 66, 2023
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7YAZ
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![BU of 7yaz by Molmil](/molmil-images/mine/7yaz) | Crystal structure of ZAK in complex with compound YH-186 | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2022-06-28 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov). J.Med.Chem., 66, 2023
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7VM5
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![BU of 7vm5 by Molmil](/molmil-images/mine/7vm5) | |
7VM6
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![BU of 7vm6 by Molmil](/molmil-images/mine/7vm6) | Crystal structure of uPA in complex with 6-amidino-2-naphthol | Descriptor: | 6-oxidanylnaphthalene-2-carboximidamide, SULFATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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7VM4
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![BU of 7vm4 by Molmil](/molmil-images/mine/7vm4) | Crystal structure of uPA in complex with nafamostat | Descriptor: | 4-carbamimidamidobenzoic acid, TRIETHYLENE GLYCOL, Urokinase-type plasminogen activator | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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7VM7
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![BU of 7vm7 by Molmil](/molmil-images/mine/7vm7) | Crystal structure of inactive uPA in complex with nafamostat | Descriptor: | (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate, Urokinase-type plasminogen activator chain B | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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5T2P
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![BU of 5t2p by Molmil](/molmil-images/mine/5t2p) | Hepatitis B virus core protein Y132A mutant in complex with sulfamoylbenzamide (SBA_R01) | Descriptor: | 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide, CHLORIDE ION, Core protein, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2016-08-24 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.693 Å) | Cite: | Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms. Sci Rep, 7, 2017
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5TBP
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![BU of 5tbp by Molmil](/molmil-images/mine/5tbp) | Crystal Structure of RXR-alpha ligand binding domain complexed with synthetic modulator K8003 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Aleshin, A.E, Liddington, R.C, Su, Y, Zhang, X. | Deposit date: | 2016-09-12 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Modulation of nongenomic activation of PI3K signalling by tetramerization of N-terminally-cleaved RXR alpha. Nat Commun, 8, 2017
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