4M8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4m8i by Molmil](/molmil-images/mine/4m8i) | 1.43 Angstrom resolution crystal structure of cell division protein FtsZ (ftsZ) from Staphylococcus epidermidis RP62A in complex with GDP | Descriptor: | Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION | Authors: | Halavaty, A.S, Minasov, G, Winsor, J, Dubrovska, I, Filippova, E.V, Olsen, D.B, Therien, A, Shuvalova, L, Young, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-08-13 | Release date: | 2013-09-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | 1.43 Angstrom resolution crystal structure of cell division protein FtsZ (ftsZ) from Staphylococcus epidermidis RP62A in complex with GDP To be Published
|
|
1RQL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1rql by Molmil](/molmil-images/mine/1rql) | Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate | Descriptor: | MAGNESIUM ION, Phosphonoacetaldehyde Hydrolase, VINYLSULPHONIC ACID | Authors: | Morais, M.C, Zhang, G, Zhang, W, Olsen, D.B, Dunaway-Mariano, D, Allen, K.N. | Deposit date: | 2003-12-05 | Release date: | 2004-04-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray crystallographic and site-directed mutagenesis
analysis of the mechanism of Schiff-base formation in
phosphonoacetaldehyde hydrolase catalysis J.Biol.Chem., 279, 2004
|
|
1RQN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1rqn by Molmil](/molmil-images/mine/1rqn) | Phosphonoacetaldehyde hydrolase complexed with magnesium | Descriptor: | MAGNESIUM ION, Phosphonoacetaldehyde Hydrolase | Authors: | Morais, M.C, Zhang, G, Zhang, W, Olsen, D.B, Dunaway-Mariano, D, Allen, K.N. | Deposit date: | 2003-12-05 | Release date: | 2004-04-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray crystallographic and site-directed mutagenesis
analysis of the mechanism of Schiff-base formation in
phosphonoacetaldehyde hydrolase catalysis J.Biol.Chem., 279, 2004
|
|
8UTE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ute by Molmil](/molmil-images/mine/8ute) | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
7PU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pu7 by Molmil](/molmil-images/mine/7pu7) | DNA polymerase from M. tuberculosis | Descriptor: | DNA polymerase III subunit alpha, Template, ZINC ION, ... | Authors: | Borsellini, A, Lamers, M.H. | Deposit date: | 2021-09-28 | Release date: | 2022-02-23 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | DNA-Dependent Binding of Nargenicin to DnaE1 Inhibits Replication in Mycobacterium tuberculosis. Acs Infect Dis., 8, 2022
|
|
5W2E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5w2e by Molmil](/molmil-images/mine/5w2e) | HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876 | Descriptor: | 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide, Genome polyprotein | Authors: | Lesburg, C.A, Ummat, A. | Deposit date: | 2017-06-06 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876. ChemMedChem, 12, 2017
|
|
3HVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hvo by Molmil](/molmil-images/mine/3hvo) | Structure of the genotype 2B HCV polymerase bound to a NNI | Descriptor: | 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione, Genome polyprotein | Authors: | Rydberg, E.H, Carfi, A. | Deposit date: | 2009-06-16 | Release date: | 2009-08-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Biological Evaluation of a Series of 1H-Benzo[de]isoquinoline-1,3(2H)-diones as Hepatitis C Virus NS5B Polymerase Inhibitors To be Published
|
|
8UPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8upv by Molmil](/molmil-images/mine/8upv) | Structure of SARS-Cov2 3CLPro in complex with Compound 33 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
8UPS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ups by Molmil](/molmil-images/mine/8ups) | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
8UPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8upw by Molmil](/molmil-images/mine/8upw) | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
5BS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bs3 by Molmil](/molmil-images/mine/5bs3) | Crystal Structure of S.A. gyrase in complex with Compound 7 | Descriptor: | (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one, DNA gyrase subunit A and B, DNA/RNA (5'-R(P*AP*GP*CP*CP*G)-D(P*T)-R(P*AP*GP*GP*GP*CP*CP*C)-D(P*T)-R(P*AP*CP*GP*GP*C)-D(P*T)-3'), ... | Authors: | Lu, J, Patel, S, Soisson, S. | Deposit date: | 2015-06-01 | Release date: | 2015-06-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Tricyclic 1,5-naphthyridinone oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad-spectrum antibacterial agents-SAR of left-hand-side moiety (Part-2). Bioorg.Med.Chem.Lett., 25, 2015
|
|
6C9N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9n by Molmil](/molmil-images/mine/6c9n) | |
6C9S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9s by Molmil](/molmil-images/mine/6c9s) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Descriptor: | 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine, Adenosine kinase, SODIUM ION, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
|
|
6C9Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9q by Molmil](/molmil-images/mine/6c9q) | |
6C9R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9r by Molmil](/molmil-images/mine/6c9r) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-3-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol | Descriptor: | 9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine, Adenosine kinase, GLYCEROL, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
|
|
6C9P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9p by Molmil](/molmil-images/mine/6c9p) | |
6C67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c67 by Molmil](/molmil-images/mine/6c67) | Mycobacterium tuberculosis adenosine kinase bound to iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Adenosine kinase, GLYCEROL, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-17 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
|
|
6C9V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9v by Molmil](/molmil-images/mine/6c9v) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol | Descriptor: | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol, Adenosine kinase, GLYCEROL, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
|
|
2WHO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2who by Molmil](/molmil-images/mine/2who) | |
1NPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1npv by Molmil](/molmil-images/mine/1npv) | Crystal structure of HIV-1 protease complexed with LDC271 | Descriptor: | POL polyprotein, {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Smith, A.B. | Deposit date: | 2003-01-20 | Release date: | 2003-02-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors. J.Med.Chem., 46, 2003
|
|
1NPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1npw by Molmil](/molmil-images/mine/1npw) | Crystal structure of HIV protease complexed with LGZ479 | Descriptor: | CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER, POL polyprotein | Authors: | Smith III, A.B. | Deposit date: | 2003-01-20 | Release date: | 2003-02-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors. J.Med.Chem., 46, 2003
|
|
2BBB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bbb by Molmil](/molmil-images/mine/2bbb) | Structure of HIV1 protease and hh1_173_3a complex. | Descriptor: | (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | Deposit date: | 2005-10-17 | Release date: | 2005-11-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains Bioorg.Med.Chem.Lett., 16, 2006
|
|
2BB9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bb9 by Molmil](/molmil-images/mine/2bb9) | Structure of HIV1 protease and AKC4p_133a complex. | Descriptor: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | Deposit date: | 2005-10-17 | Release date: | 2005-11-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains Bioorg.Med.Chem.Lett., 16, 2006
|
|
2BPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bpv by Molmil](/molmil-images/mine/2bpv) | HIV-1 protease-inhibitor complex | Descriptor: | 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE | Authors: | Munshi, S, Chen, Z. | Deposit date: | 1998-01-22 | Release date: | 1999-02-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme. Acta Crystallogr.,Sect.D, 54, 1998
|
|
2BPY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bpy by Molmil](/molmil-images/mine/2bpy) | HIV-1 protease-inhibitor complex | Descriptor: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | Authors: | Munshi, S, Chen, Z. | Deposit date: | 1998-01-22 | Release date: | 1999-02-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme. Acta Crystallogr.,Sect.D, 54, 1998
|
|