3RAL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ral by Molmil](/molmil-images/mine/3ral) | CDK2 in complex with inhibitor RC-2-34 | Descriptor: | 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
|
|
4DQX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dqx by Molmil](/molmil-images/mine/4dqx) | Crystal structure of a short chain dehydrogenase from Rhizobium etli CFN 42 | Descriptor: | Probable oxidoreductase protein | Authors: | Agarwal, R, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, LaFleur, J, Siedel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-02-16 | Release date: | 2012-02-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a short chain dehydrogenase from Rhizobium etli CFN 42 To be Published
|
|
4OIA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oia by Molmil](/molmil-images/mine/4oia) | Crystal Structure of ICAM-5 D1-D4 ectodomain fragment, Space Group P4322 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Recacha, R, Jimenez, D, Tian, L, Barredo, R, Ghamberg, C, Casasnovas, J.M. | Deposit date: | 2014-01-19 | Release date: | 2014-07-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Crystal structures of an ICAM-5 ectodomain fragment show electrostatic-based homophilic adhesions. Acta Crystallogr.,Sect.D, 70, 2014
|
|
4AYK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ayk by Molmil](/molmil-images/mine/4ayk) | CATALYTIC FRAGMENT OF HUMAN FIBROBLAST COLLAGENASE COMPLEXED WITH CGS-27023A, NMR, 30 STRUCTURES | Descriptor: | CALCIUM ION, N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE, PROTEIN (COLLAGENASE), ... | Authors: | Powers, R, Moy, F.J. | Deposit date: | 1999-02-01 | Release date: | 1999-06-05 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | NMR solution structure of the catalytic fragment of human fibroblast collagenase complexed with a sulfonamide derivative of a hydroxamic acid compound. Biochemistry, 38, 1999
|
|
6O2Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o2q by Molmil](/molmil-images/mine/6o2q) | Acetylated Microtubules | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Eshun-Wilson, L, Zhang, R, Portran, D, Nachury, M.V, Toso, D, Lohr, T, Vendruscolo, M, Bonomi, M, Fraser, J.S, Nogales, E. | Deposit date: | 2019-02-24 | Release date: | 2019-05-22 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Effects of alpha-tubulin acetylation on microtubule structure and stability. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6O2B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o2b by Molmil](/molmil-images/mine/6o2b) | Crystal structure of 4493 Fab in complex with circumsporozoite protein DND and anti-kappa VHH domain | Descriptor: | 1,2-ETHANEDIOL, 4493 Fab heavy chain, 4493 Kappa light chain, ... | Authors: | Scally, S.W, Bosch, A, Prieto, K, Murugan, R, Wardemann, H, Julien, J.P. | Deposit date: | 2019-02-22 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Evolution of protective human antibodies against Plasmodium falciparum circumsporozoite protein repeat motifs. Nat. Med., 26, 2020
|
|
4DFF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dff by Molmil](/molmil-images/mine/4dff) | The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia | Descriptor: | 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Ho, G.D, Seganish, W.M, Bercovici, A, Tulshian, D, Greenlee, W.J, Van Rijn, R, Hruza, A, Xiao, L, Rindgen, D, Mullins, D, Guzzi, M, Zhang, X, Bleichardt, C, Hodgson, R. | Deposit date: | 2012-01-23 | Release date: | 2012-03-14 | Last modified: | 2012-04-04 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia. Bioorg.Med.Chem.Lett., 22, 2012
|
|
6NOM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nom by Molmil](/molmil-images/mine/6nom) | NMR solution structure of Pisum sativum defensin 2 (Psd2) provides evidence for the presence of hydrophobic surface clusters | Descriptor: | Defensin-2 | Authors: | Pinheiro-Aguiar, R, Amaral, V.S.G, Bastos, I, Kurtenbach, E, Almeida, F.C.L. | Deposit date: | 2019-01-16 | Release date: | 2019-08-21 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Nuclear magnetic resonance solution structure of Pisum sativum defensin 2 provides evidence for the presence of hydrophobic surface-clusters. Proteins, 88, 2020
|
|
5M0X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5m0x by Molmil](/molmil-images/mine/5m0x) | |
1VAG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1vag by Molmil](/molmil-images/mine/1vag) | Neuronal nitric oxide synthase oxygenase domain complexed with the inhibitor AR-R17477 | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE, Nitric-oxide synthase, ... | Authors: | Fedorov, R, Vasan, R, Ghosh, D.K, Schlichting, I. | Deposit date: | 2004-02-16 | Release date: | 2004-06-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of nitric oxide synthase isoforms complexed with the inhibitor AR-R17477 suggest a rational basis for specificity and inhibitor design Proc.Natl.Acad.Sci.USA, 101, 2004
|
|
6O54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o54 by Molmil](/molmil-images/mine/6o54) | Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 (D25N) | Descriptor: | CHLORIDE ION, HIV-1 protease | Authors: | Wang, Y.-F, Brothers, R, Agniswamy, J, Weber, I.T. | Deposit date: | 2019-03-01 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega, 4, 2019
|
|
4U8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u8i by Molmil](/molmil-images/mine/4u8i) | Structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant F66A | Descriptor: | 1,2-ETHANEDIOL, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, SULFATE ION, ... | Authors: | Qureshi, I.A, Chaudhary, R, Tanner, J.J. | Deposit date: | 2014-08-03 | Release date: | 2014-12-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Contributions of Unique Active Site Residues of Eukaryotic UDP-Galactopyranose Mutases to Substrate Recognition and Active Site Dynamics. Biochemistry, 53, 2014
|
|
6OI5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oi5 by Molmil](/molmil-images/mine/6oi5) | Crystal structure of human Sulfide Quinone Oxidoreductase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Sulfide:quinone oxidoreductase, mitochondrial | Authors: | Banerjee, R, Cho, U.S, Kim, H, Moon, S. | Deposit date: | 2019-04-08 | Release date: | 2020-01-15 | Method: | X-RAY DIFFRACTION (2.811 Å) | Cite: | A Catalytic Trisulfide in Human Sulfide Quinone Oxidoreductase Catalyzes Coenzyme A Persulfide Synthesis and Inhibits Butyrate Oxidation. Cell Chem Biol, 26, 2019
|
|
6ONV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6onv by Molmil](/molmil-images/mine/6onv) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-027-D05. | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-22 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.253 Å) | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity. J.Virol., 93, 2019
|
|
6OOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ooo by Molmil](/molmil-images/mine/6ooo) | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-226. | Descriptor: | (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | Deposit date: | 2019-04-23 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity. Acs Med.Chem.Lett., 11, 2020
|
|
4DVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dvj by Molmil](/molmil-images/mine/4dvj) | Crystal structure of a putative zinc-dependent alcohol dehydrogenase protein from Rhizobium etli CFN 42 | Descriptor: | Putative zinc-dependent alcohol dehydrogenase protein | Authors: | Agarwal, R, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hellerich, B, Kar, A, Lafleur, J, Siedel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-02-23 | Release date: | 2012-03-07 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structure of a putative zinc-dependent alcohol dehydrogenase protein from Rhizobium etli CFN 42 To be Published
|
|
6OUK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ouk by Molmil](/molmil-images/mine/6ouk) | |
4DFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dfd by Molmil](/molmil-images/mine/4dfd) | Crystal structure of had family enzyme bt-2542 (target efi-501088) from bacteroides thetaiotaomicron, magnesium complex | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Putative haloacid dehalogenase-like hydrolase, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-01-23 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Protein Bt-2542 from Bacteroides Thetaiotaomicron (Target Efi-501088) To be Published
|
|
6OEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oey by Molmil](/molmil-images/mine/6oey) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
|
|
1VAF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1vaf by Molmil](/molmil-images/mine/1vaf) | Inducible nitric oxide synthase oxygenase domain complexed with the inhibitor AR-R17477 | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE, Nitric oxide synthase, ... | Authors: | Fedorov, R, Vasan, R, Ghosh, D.K, Schlichting, I. | Deposit date: | 2004-02-16 | Release date: | 2004-06-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of nitric oxide synthase isoforms complexed with the inhibitor AR-R17477 suggest a rational basis for specificity and inhibitor design Proc.Natl.Acad.Sci.USA, 101, 2004
|
|
4NZG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nzg by Molmil](/molmil-images/mine/4nzg) | Crystal Structure of the N-terminal domain of Moloney murine leukemia virus integrase, Northeast Structural Genomics Consortium Target OR3 | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, Integrase p46, ... | Authors: | Guan, R, Jiang, M, Janjua, H, Maglaqui, M, Zhao, L, Xiao, R, Acton, T.B, Everett, J.K, Roth, M, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-12-12 | Release date: | 2014-02-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.152 Å) | Cite: | X-ray crystal structure of the N-terminal region of Moloney murine leukemia virus integrase and its implications for viral DNA recognition. Proteins, 85, 2017
|
|
4O1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4o1j by Molmil](/molmil-images/mine/4o1j) | Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora. | Descriptor: | CHLORIDE ION, Carbonic anhydrase, ZINC ION | Authors: | Lehneck, R, Neumann, P, Vullo, D, Elleuche, S, Supuran, C.T, Ficner, R, Poggeler, S. | Deposit date: | 2013-12-16 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.695 Å) | Cite: | Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora. Febs J., 281, 2014
|
|
6OXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oxd by Molmil](/molmil-images/mine/6oxd) | Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin | Descriptor: | 5'-DEOXYADENOSINE, COBALAMIN, Itaconyl coenzyme A, ... | Authors: | Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M. | Deposit date: | 2019-05-13 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair. Science, 366, 2019
|
|
6OY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oy1 by Molmil](/molmil-images/mine/6oy1) | HIV-1 Protease NL4-3 WT in Complex with LR2-26 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
|
|
1T2C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1t2c by Molmil](/molmil-images/mine/1t2c) | Plasmodium falciparum lactate dehydrogenase complexed with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, L-lactate dehydrogenase | Authors: | Cameron, A, Read, J, Tranter, R, Winter, V.J, Sessions, R.B, Brady, R.L, Vivas, L, Easton, A, Kendrick, H, Croft, S.L, Barros, D, Lavandera, J.L, Martin, J.J, Risco, F, Garcia-Ochoa, S, Gamo, F.J, Sanz, L, Leon, L, Ruiz, J.R, Gabarro, R, Mallo, A, De Las Heras, F.G. | Deposit date: | 2004-04-21 | Release date: | 2004-05-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Identification and Activity of a Series of Azole-based Compounds with Lactate Dehydrogenase-directed Anti-malarial Activity. J.Biol.Chem., 279, 2004
|
|