8HEI
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![BU of 8hei by Molmil](/molmil-images/mine/8hei) | Crystal structure of CTSB in complex with E64d | Descriptor: | Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HET
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![BU of 8het by Molmil](/molmil-images/mine/8het) | Crystal structure of CTSL in complex with E64d | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HE9
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![BU of 8he9 by Molmil](/molmil-images/mine/8he9) | Crystal structure of CTSB in complex with K777 | Descriptor: | Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-07 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HD8
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![BU of 8hd8 by Molmil](/molmil-images/mine/8hd8) | Crystal structure of TMPRSS2 in complex with 212-148 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | Authors: | Wang, H, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-11-03 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HFV
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![BU of 8hfv by Molmil](/molmil-images/mine/8hfv) | Crystal structure of CTSL in complex with K777 | Descriptor: | CACODYLATE ION, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, Procathepsin L, ... | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | Deposit date: | 2022-11-12 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HEN
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![BU of 8hen by Molmil](/molmil-images/mine/8hen) | Crystal structure of CTSB in complex with 212-148 | Descriptor: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate, Cathepsin B, DIMETHYL SULFOXIDE, ... | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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6D1W
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![BU of 6d1w by Molmil](/molmil-images/mine/6d1w) | human PKD2 F604P mutant | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Polycystin-2 | Authors: | Zheng, W, Yang, X, Bulkley, D, Chen, X.Z, Cao, E. | Deposit date: | 2018-04-12 | Release date: | 2018-06-27 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.54 Å) | Cite: | Hydrophobic pore gates regulate ion permeation in polycystic kidney disease 2 and 2L1 channels. Nat Commun, 9, 2018
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5ER1
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![BU of 5er1 by Molmil](/molmil-images/mine/5er1) | |
6DHC
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![BU of 6dhc by Molmil](/molmil-images/mine/6dhc) | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Mesecar, A.D, Lendy, E.K. | Deposit date: | 2018-05-19 | Release date: | 2018-07-25 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand. Bioorg. Med. Chem. Lett., 28, 2018
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1PPM
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![BU of 1ppm by Molmil](/molmil-images/mine/1ppm) | |
1PPL
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![BU of 1ppl by Molmil](/molmil-images/mine/1ppl) | |
7CBG
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![BU of 7cbg by Molmil](/molmil-images/mine/7cbg) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide, Threonine--tRNA ligase, ZINC ION | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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7CBI
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![BU of 7cbi by Molmil](/molmil-images/mine/7cbi) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | 1,2-ETHANEDIOL, 5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate, GLYCEROL, ... | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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7CBH
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![BU of 7cbh by Molmil](/molmil-images/mine/7cbh) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | Threonine--tRNA ligase, ZINC ION, [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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3S2A
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![BU of 3s2a by Molmil](/molmil-images/mine/3s2a) | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | Descriptor: | N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-05-16 | Release date: | 2011-06-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives. J.Med.Chem., 54, 2011
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3QAQ
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![BU of 3qaq by Molmil](/molmil-images/mine/3qaq) | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | Descriptor: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-01-11 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR. Bioorg.Med.Chem.Lett., 21, 2011
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1ER8
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![BU of 1er8 by Molmil](/molmil-images/mine/1er8) | THE ACTIVE SITE OF ASPARTIC PROTEINASES | Descriptor: | Endothiapepsin, H-77 | Authors: | Hemmings, A.M, Veerapandian, B, Szelke, M, Cooper, J.B, Blundell, T.L. | Deposit date: | 1989-10-16 | Release date: | 1991-10-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Active Site of Aspartic Proteinases FEBS Lett., 174, 1984
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7FAH
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![BU of 7fah by Molmil](/molmil-images/mine/7fah) | Immune complex of head region of CA09 HA and neutralizing antibody 12H5 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | Authors: | Li, T.T, Xue, W.H, Gu, Y, Li, S.W. | Deposit date: | 2021-07-06 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Identification of a cross-neutralizing antibody that targets the receptor binding site of H1N1 and H5N1 influenza viruses. Nat Commun, 13, 2022
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4DOU
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![BU of 4dou by Molmil](/molmil-images/mine/4dou) | Crystal Structure of a Single-chain Trimer of Human Adiponectin Globular Domain | Descriptor: | 1,2-ETHANEDIOL, Adiponectin, CALCIUM ION, ... | Authors: | Min, X, Walker, N.P, Wang, Z. | Deposit date: | 2012-02-10 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a single-chain trimer of human adiponectin globular domain. Febs Lett., 586, 2012
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4FJZ
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![BU of 4fjz by Molmil](/molmil-images/mine/4fjz) | Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 | Descriptor: | 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine], Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-12 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors J.Med.Chem., 55, 2012
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4FJY
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![BU of 4fjy by Molmil](/molmil-images/mine/4fjy) | Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f | Descriptor: | 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-12 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors J.Med.Chem., 55, 2012
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6KRX
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![BU of 6krx by Molmil](/molmil-images/mine/6krx) | Crystal Structure of AtPTP1 at 1.7 angstrom | Descriptor: | CITRATE ANION, IODIDE ION, Protein-tyrosine-phosphatase PTP1 | Authors: | Zhao, Y.Y, Luo, Z.P, Wang, J, Wu, J.W. | Deposit date: | 2019-08-22 | Release date: | 2020-08-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | AtPTP1 positively mediates brassinosteroid signaling from receptor kinases to GSK3-like kinase BIN2 To Be Published
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6KRW
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![BU of 6krw by Molmil](/molmil-images/mine/6krw) | Crystal Structure of AtPTP1 at 1.4 angstrom | Descriptor: | CITRATE ANION, DI(HYDROXYETHYL)ETHER, IODIDE ION, ... | Authors: | Zhao, Y.Y, Luo, Z.P, Wang, J, Wu, J.W. | Deposit date: | 2019-08-22 | Release date: | 2020-08-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of AtPTP1 at 1.4 Angstroms To Be Published
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4ER1
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![BU of 4er1 by Molmil](/molmil-images/mine/4er1) | THE ACTIVE SITE OF ASPARTIC PROTEINASES | Descriptor: | ENDOTHIAPEPSIN, N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide | Authors: | Quail, J.W, Cooper, J.B, Szelke, M, Blundell, T.L. | Deposit date: | 1990-10-14 | Release date: | 1991-01-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The active site of aspartic proteinases FEBS Lett., 174, 1984
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7CJM
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![BU of 7cjm by Molmil](/molmil-images/mine/7cjm) | SARS CoV-2 PLpro in complex with GRL0617 | Descriptor: | 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, ZINC ION | Authors: | Fu, Z, Huang, H. | Deposit date: | 2020-07-11 | Release date: | 2020-09-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery. Nat Commun, 12, 2021
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