1SYS
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![BU of 1sys by Molmil](/molmil-images/mine/1sys) | Crystal structure of HLA, B*4403, and peptide EEPTVIKKY | Descriptor: | Beta-2-microglobulin, Sorting nexin 5, leukocyte antigen (HLA) class I molecule | Authors: | Zernich, D, Purcell, A.W, Macdonald, W.A, Kjer-Nielsen, L, Ely, L.K, Laham, N, Crockford, T, Mifsud, N.A, Tait, B.D, Holdsworth, R, Brooks, A.G, Bottomley, S.P, Beddoe, T, Peh, C.A, Rossjohn, J, McCluskey, J. | Deposit date: | 2004-04-01 | Release date: | 2004-10-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Natural HLA class I polymorphism controls the pathway of antigen presentation and susceptibility to viral evasion J.Exp.Med., 200, 2004
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6FE5
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![BU of 6fe5 by Molmil](/molmil-images/mine/6fe5) | X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor JHU 2249 | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Barinka, C, Novakova, Z, Motlova, L. | Deposit date: | 2017-12-29 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors. Bioorg.Med.Chem., 27, 2019
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6F5L
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![BU of 6f5l by Molmil](/molmil-images/mine/6f5l) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor JHU2379 | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Barinka, C, Novakova, Z, Motlova, L. | Deposit date: | 2017-12-01 | Release date: | 2018-12-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors. Bioorg.Med.Chem., 27, 2019
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7CBX
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6WO2
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4DKR
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![BU of 4dkr by Molmil](/molmil-images/mine/4dkr) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-169 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | Deposit date: | 2012-02-03 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors. J.Med.Chem., 55, 2012
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6NZM
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![BU of 6nzm by Molmil](/molmil-images/mine/6nzm) | Brutons tyrosine kinase in complex with compound 50. | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | Authors: | Marcotte, D.J. | Deposit date: | 2019-02-14 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg.Med.Chem., 27, 2019
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1PM7
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7MLF
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![BU of 7mlf by Molmil](/molmil-images/mine/7mlf) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7 | Descriptor: | 3C-like proteinase, N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | Deposit date: | 2021-04-28 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors. Eur.J.Med.Chem., 229, 2021
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7MLG
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![BU of 7mlg by Molmil](/molmil-images/mine/7mlg) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63 | Descriptor: | (2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide, 3C-like proteinase | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | Deposit date: | 2021-04-28 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors. Eur.J.Med.Chem., 229, 2021
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1XS7
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![BU of 1xs7 by Molmil](/molmil-images/mine/1xs7) | Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). | Descriptor: | Beta-secretase 1, N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE | Authors: | Ghosh, A, Devasamudram, T, Hong, L, DeZutter, C, Xu, X, Weerasena, V, Koelsch, G, Bilcer, G, Tang, J. | Deposit date: | 2004-10-18 | Release date: | 2004-12-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase). Bioorg.Med.Chem.Lett., 15, 2005
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1IL5
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![BU of 1il5 by Molmil](/molmil-images/mine/1il5) | STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 2,5-DIAMINO-4,6-DIHYDROXYPYRIMIDINE (DDP) | Descriptor: | 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE, RICIN A CHAIN | Authors: | Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. | Deposit date: | 2001-05-07 | Release date: | 2002-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
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1NL4
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![BU of 1nl4 by Molmil](/molmil-images/mine/1nl4) | Crystal Structure of Rat Farnesyl Transferase in Complex With A Potent Biphenyl Inhibitor | Descriptor: | 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ... | Authors: | Curtin, M.L, Florjancic, A.S, Cohen, J, Gu, W.-J, Frost, D.J, Muchmore, S.W, Sham, H.L. | Deposit date: | 2003-01-06 | Release date: | 2003-02-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel and Selective Imidazole-containing Biphenyl Inhibitors of Protein Farnesyltransferase BIOORG.MED.CHEM.LETT., 13, 2003
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2F3F
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![BU of 2f3f by Molmil](/molmil-images/mine/2f3f) | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2005-11-21 | Release date: | 2006-09-05 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J.Med.Chem., 49, 2006
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2F3E
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![BU of 2f3e by Molmil](/molmil-images/mine/2f3e) | Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Rondeau, J.-M. | Deposit date: | 2005-11-21 | Release date: | 2006-09-05 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J.Med.Chem., 49, 2006
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3DDW
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![BU of 3ddw by Molmil](/molmil-images/mine/3ddw) | Crystal structure of glycogen phosphorylase complexed with an anthranilimide based inhibitor GSK055 | Descriptor: | (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Nolte, R.T. | Deposit date: | 2008-06-06 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy. Bioorg.Med.Chem.Lett., 19, 2009
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3VHV
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![BU of 3vhv by Molmil](/molmil-images/mine/3vhv) | Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist | Descriptor: | 1,2-ETHANEDIOL, 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one, 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one, ... | Authors: | Sogabe, S, Habuka, N. | Deposit date: | 2011-09-07 | Release date: | 2011-12-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Identification of Benzoxazin-3-one Derivatives as Novel, Potent, and Selective Nonsteroidal Mineralocorticoid Receptor Antagonists J.Med.Chem., 54, 2011
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2BKS
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![BU of 2bks by Molmil](/molmil-images/mine/2bks) | crystal structure of Renin-PF00074777 complex | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | Deposit date: | 2005-02-18 | Release date: | 2006-04-05 | Last modified: | 2021-07-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2BKT
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![BU of 2bkt by Molmil](/molmil-images/mine/2bkt) | crystal structure of renin-pf00257567 complex | Descriptor: | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE, RENIN | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | Deposit date: | 2005-02-18 | Release date: | 2006-04-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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6LIP
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![BU of 6lip by Molmil](/molmil-images/mine/6lip) | Crystal structure of NDM-1 in complex with D-captopril derivative wss0218 | Descriptor: | (2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Zhang, H, Ma, G. | Deposit date: | 2019-12-12 | Release date: | 2020-12-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
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1EET
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![BU of 1eet by Molmil](/molmil-images/mine/1eet) | HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH THE INHIBITOR MSC204 | Descriptor: | 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA, HIV-1 REVERSE TRANSCRIPTASE | Authors: | Hogberg, M, Sahlberg, C, Engelhardt, P, Noreen, R, Kangasmetsa, J, Johansson, N.G, Oberg, B, Vrang, L, Zhang, H, Sahlberg, B.L, Unge, T, Lovgren, S, Fridborg, K, Backbro, K. | Deposit date: | 2000-02-03 | Release date: | 2001-02-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Urea-PETT compounds as a new class of HIV-1 reverse transcriptase inhibitors. 3. Synthesis and further structure-activity relationship studies of PETT analogues. J.Med.Chem., 42, 1999
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1OO6
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![BU of 1oo6 by Molmil](/molmil-images/mine/1oo6) | Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN23862 | Descriptor: | 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE, FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | Deposit date: | 2003-03-03 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem., 46, 2003
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4ZW5
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4ZX5
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4ZW6
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