1UWB
 
 | | TYR 181 CYS HIV-1 RT/8-CL TIBO | | Descriptor: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Das, K, Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 1996-11-21 | | Release date: | 1997-05-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
|
|
5LFG
 | | X-ray structure of a new fully ligated carbomonoxy form of Trematomus newnesi hemoglobin (Hb1TnCO). | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha-1, Hemoglobin subunit beta-1/2, ... | | Authors: | Vitagliano, L, Mazzarella, L, Merlino, A, Vergara, A. | | Deposit date: | 2016-07-01 | | Release date: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fine Sampling of the RT Quaternary-Structure Transition of a Tetrameric Hemoglobin.
Chemistry, 23, 2017
|
|
3VI3
 | | Crystal structure of alpha5beta1 integrin headpiece (ligand-free form) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Nagae, M, Nogi, T, Takagi, J. | | Deposit date: | 2011-09-21 | | Release date: | 2012-02-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of alpha5beta1 integrin ectodomain: Atomic details of the fibronectin receptor
J.Cell Biol., 197, 2012
|
|
7E9I
 | | Crystal structure of a class I PreQ1 riboswitch aptamer (wild-type) complexed with a cognate ligand-derived photoaffinity probe | | Descriptor: | 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one, 33-mer RNA, SULFATE ION | | Authors: | Numata, T, Schneekloth, J.S. | | Deposit date: | 2021-03-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A chemical probe based on the PreQ 1 metabolite enables transcriptome-wide mapping of binding sites.
Nat Commun, 12, 2021
|
|
7E9E
 | | Crystal structure of a class I PreQ1 riboswitch aptamer (ab13-14) complexed with a cognate ligand-derived photoaffinity probe | | Descriptor: | 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one, 33-mer RNA, MAGNESIUM ION, ... | | Authors: | Numata, T, Schneekloth, J.S. | | Deposit date: | 2021-03-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A chemical probe based on the PreQ 1 metabolite enables transcriptome-wide mapping of binding sites.
Nat Commun, 12, 2021
|
|
3VX8
 | |
7NL6
 | | Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand | | Descriptor: | CALCIUM ION, DC-SIGN, CRD domain, ... | | Authors: | Jakob, R.P, Cramer, J, Lakkaichi, A, Aliu, B, Cattaneo, I, Klein, S, Jiang, X, Rabbani, S, Schwardt, O, Ernst, B, Maier, T. | | Deposit date: | 2021-02-22 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sweet Drugs for Bad Bugs: A Glycomimetic Strategy against the DC-SIGN-Mediated Dissemination of SARS-CoV-2.
J.Am.Chem.Soc., 143, 2021
|
|
7NL7
 | | Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand | | Descriptor: | 3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside, CALCIUM ION, DC-SIGN, ... | | Authors: | Jakob, R.P, Cramer, J, Lakkaichi, A, Aliu, B, Cattaneo, I, Klein, S, Jiang, X, Rabbani, S, Schwardt, O, Ernst, B, Maier, T. | | Deposit date: | 2021-02-22 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Sweet Drugs for Bad Bugs: A Glycomimetic Strategy against the DC-SIGN-Mediated Dissemination of SARS-CoV-2.
J.Am.Chem.Soc., 143, 2021
|
|
6OTG
 | | HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Pawar, S, Weber, I.T. | | Deposit date: | 2019-05-03 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.
Biochem.Biophys.Res.Commun., 514, 2019
|
|
6XA3
 | | Structure of the ligand free P450 monooxygenase TamI | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, TamI | | Authors: | Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2020-06-03 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
|
|
4LMP
 | | Mycobacterium tuberculosis L-alanine dehydrogenase x-ray structure in complex with N6-methyl adenosine | | Descriptor: | Alanine dehydrogenase, GLYCEROL, N-methyladenosine, ... | | Authors: | Kim, H.-B, Hung, L.-W, Goulding, C.W, Terwilliger, T.C, Kim, C.-Y, Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2013-07-10 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug target analysis by dye-ligand affinity chromatography
To be Published
|
|
1H6D
 | |
1H6A
 | |
4EYO
 | | Crystal structure of solute binding protein of ABC transporter from Rhodopseudomonas palustris HaA2 in complex with p-coumaric acid | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Extracellular ligand-binding receptor | | Authors: | Chang, C, Mack, J, Zerbs, S, Collart, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-05-01 | | Release date: | 2012-05-30 | | Last modified: | 2013-09-25 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural and functional characterization of solute binding proteins for aromatic compounds derived from lignin: p-Coumaric acid and related aromatic acids.
Proteins, 81, 2013
|
|
3Q1M
 | | Crystal Structure of BmrR Dimer bound to DNA and the ligand 4-amino-quinaldine | | Descriptor: | 2-methylquinolin-4-amine, 23 bp promoter DNA, Multidrug-efflux transporter 1 regulator | | Authors: | Bachas, S, Eginton, C, Gunio, G, Wade, H. | | Deposit date: | 2010-12-17 | | Release date: | 2011-06-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural contributions to multidrug recognition in the multidrug resistance (MDR) gene regulator, BmrR.
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
5MYQ
 | |
2V3R
 | | Hypocrea jecorina Cel7A in complex with (S)-dihydroxy-phenanthrenolol | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL, COBALT (II) ION, ... | | Authors: | Fagerstrom, A, Sandgren, M, Berg, U, Stahlberg, J. | | Deposit date: | 2007-06-21 | | Release date: | 2008-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Study of the Chiral Recognition Mechanisms of Cellobiohydrolase Cel7A for Ligands Based on the Beta-Blocker Motif: Crystal Structures, Microcalorimetry and Computational Modelling of Cel7A-Inhibitor Complexes.
To be Published
|
|
1H6B
 | |
2FTR
 | |
1H6C
 | |
5QQP
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
4JSW
 | | Human carbonic anhydrase II H94C | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Martin, D.P, Hann, Z.S, Cohen, S.M. | | Deposit date: | 2013-03-22 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
|
|
4JSS
 | | Human carbonic anhydrase II H94D bound to a bidentate inhibitor | | Descriptor: | 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Martin, D.P, Hann, Z.S, Cohen, S.M. | | Deposit date: | 2013-03-22 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
|
|
2V3I
 | | Hypocrea jecorina Cel7A in complex with (R)-dihydroxy-phenanthrenolol | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL, COBALT (II) ION, ... | | Authors: | Fagerstrom, A, Sandgren, M, Berg, U, Stahlberg, J. | | Deposit date: | 2007-06-18 | | Release date: | 2008-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | A Study of the Chiral Recognition Mechanisms of Cellobiohydrolase Cel7A for Ligands Based on the Beta-Blocker Motif: Crystal Structures, Microcalorimetry and Computational Modelling of Cel7A-Inhibitor Complexes.
To be Published
|
|
4Y8Y
 | |
