6B1O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b1o by Molmil](/molmil-images/mine/6b1o) | The structure of DPP4 in complex with Vildagliptin Analog | 分子名称: | (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Scapin, G. | 登録日 | 2017-09-18 | 公開日 | 2017-09-27 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice. Endocrinol Diabetes Metab, 1, 2018
|
|
4CYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cyn by Molmil](/molmil-images/mine/4cyn) | Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor (2b) | 分子名称: | (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | 著者 | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | 登録日 | 2014-04-14 | 公開日 | 2014-10-01 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem., 57, 2014
|
|
6ESN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6esn by Molmil](/molmil-images/mine/6esn) | Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-10-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
|
|
7KMY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kmy by Molmil](/molmil-images/mine/7kmy) | Structure of Mtb Lpd bound to 010705 | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Lima, C.D. | 登録日 | 2020-11-03 | 公開日 | 2021-01-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions. Acs Infect Dis., 7, 2021
|
|
7L1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l1f by Molmil](/molmil-images/mine/7l1f) | |
6B5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b5k by Molmil](/molmil-images/mine/6b5k) | Mycobacterium tuberculosis RmlA in complex with Mg/dTTP | 分子名称: | 1,2-ETHANEDIOL, Glucose-1-phosphate thymidylyltransferase, MAGNESIUM ION, ... | 著者 | Brown, H.A, Holden, H.A. | 登録日 | 2017-09-29 | 公開日 | 2018-02-21 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | The structure of glucose-1-phosphate thymidylyltransferase from Mycobacterium tuberculosis reveals the location of an essential magnesium ion in the RmlA-type enzymes. Protein Sci., 27, 2018
|
|
7L1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l1u by Molmil](/molmil-images/mine/7l1u) | Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB) | 分子名称: | Engineered Guanine nucleotide-binding protein subunit alpha, 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, ... | 著者 | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | 登録日 | 2020-12-15 | 公開日 | 2021-02-10 | 最終更新日 | 2021-02-17 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat Commun, 12, 2021
|
|
6B5Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b5q by Molmil](/molmil-images/mine/6b5q) | DCN1 bound to 38 | 分子名称: | DCN1-like protein 1, Peptidomimetic Inhibitors DI-591, TRIETHYLENE GLYCOL | 著者 | Stuckey, J. | 登録日 | 2017-09-29 | 公開日 | 2018-02-28 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | High-Affinity Peptidomimetic Inhibitors of the DCN1-UBC12 Protein-Protein Interaction. J. Med. Chem., 61, 2018
|
|
7L1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l1v by Molmil](/molmil-images/mine/7l1v) | Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1 | 分子名称: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | 著者 | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | 登録日 | 2020-12-15 | 公開日 | 2021-02-10 | 最終更新日 | 2021-02-17 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat Commun, 12, 2021
|
|
3NRK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nrk by Molmil](/molmil-images/mine/3nrk) | The crystal structure of the leptospiral hypothetical protein LIC12922 | 分子名称: | LIC12922 | 著者 | Giuseppe, P.O, Atzingen, M.V, Nascimento, A.L.T.O, Zanchin, N.I.T, Guimaraes, B.G. | 登録日 | 2010-06-30 | 公開日 | 2010-11-24 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | The crystal structure of the leptospiral hypothetical protein LIC12922 reveals homology with the periplasmic chaperone SurA. J.Struct.Biol., 173, 2011
|
|
6FAT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fat by Molmil](/molmil-images/mine/6fat) | |
6EZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ezp by Molmil](/molmil-images/mine/6ezp) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | 著者 | Banner, D.W, Benz, J, Kuglstatter, A. | 登録日 | 2017-11-16 | 公開日 | 2018-04-11 | 最終更新日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
|
|
4LAS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4las by Molmil](/molmil-images/mine/4las) | Crystal structure of a therapeutic single chain antibody in complex with 4-hydroxymethamphetamine | 分子名称: | 4-[(2S)-2-(methylamino)propyl]phenol, Single chain antibody fragment scFv6H4 | 著者 | Celical, R, Gokulan, K, Peterson, E.C, Varughese, K.I. | 登録日 | 2013-06-20 | 公開日 | 2013-12-11 | 最終更新日 | 2019-12-25 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structural characterization of a therapeutic anti-methamphetamine antibody fragment: oligomerization and binding of active metabolites. Plos One, 8, 2013
|
|
4BZY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bzy by Molmil](/molmil-images/mine/4bzy) | Crystal structure of human glycogen branching enzyme (GBE1) | 分子名称: | 1,4-ALPHA-GLUCAN-BRANCHING ENZYME | 著者 | Froese, D.S, Krojer, T, Goubin, S, Strain-Damerell, C, Mahajan, P, von Delft, F, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Yue, W.W. | 登録日 | 2013-07-30 | 公開日 | 2013-09-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structural Basis of Glycogen Branching Enzyme Deficiency and Pharmacologic Rescue by Rational Peptide Design. Hum.Mol.Genet., 24, 2015
|
|
6F4S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f4s by Molmil](/molmil-images/mine/6f4s) | Human JMJD5 (N308C) in complex with Mn(II), 2OG and RCCD1 (139-143) (complex-4) | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-OXOGLUTARIC ACID, GLYCEROL, ... | 著者 | Chowdhury, R, Islam, M.S, Schofield, C.J. | 登録日 | 2017-11-30 | 公開日 | 2018-04-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.461 Å) | 主引用文献 | JMJD5 is a human arginyl C-3 hydroxylase. Nat Commun, 9, 2018
|
|
3NXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nxe by Molmil](/molmil-images/mine/3nxe) | |
6B1W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b1w by Molmil](/molmil-images/mine/6b1w) | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization | 分子名称: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, ... | 著者 | van den Akker, F, Nguyen, N.Q. | 登録日 | 2017-09-19 | 公開日 | 2018-08-01 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
|
|
6B22
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b22 by Molmil](/molmil-images/mine/6b22) | Crystal structure OXA-24 beta-lactamase complexed with WCK 4234 by co-crystallization | 分子名称: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, Beta-lactamase, CHLORIDE ION | 著者 | van den Akker, F, Nguyen, N.Q. | 登録日 | 2017-09-19 | 公開日 | 2018-08-01 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
|
|
6ETT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ett by Molmil](/molmil-images/mine/6ett) | Crystal structure of KDM4D with tetrazole compound 4 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.257 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
|
|
6BG3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bg3 by Molmil](/molmil-images/mine/6bg3) | Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate bound to DCN1 | 分子名称: | Endolysin, DCN1-like protein 1 chimera, N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea | 著者 | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | 登録日 | 2017-10-27 | 公開日 | 2018-09-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J. Med. Chem., 61, 2018
|
|
3NWX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nwx by Molmil](/molmil-images/mine/3nwx) | X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor | 分子名称: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, SULFATE ION, protease | 著者 | Torbeev, V.Y, Kent, S.B.H. | 登録日 | 2010-07-12 | 公開日 | 2011-11-02 | 最終更新日 | 2019-07-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
7L12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l12 by Molmil](/molmil-images/mine/7l12) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 | 分子名称: | (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
|
|
7L14
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l14 by Molmil](/molmil-images/mine/7l14) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26 | 分子名称: | 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
|
|
7L13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l13 by Molmil](/molmil-images/mine/7l13) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21 | 分子名称: | (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
|
|
7L10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l10 by Molmil](/molmil-images/mine/7l10) | CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4 | 分子名称: | 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-13 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
|
|