1PZT
 
 | | CRYSTAL STRUCTURE OF W314A-BETA-1,4-GALACTOSYLTRANSFERASE (B4GAL-T1) CATALYTIC DOMAIN WITHOUT SUBSTRATE | | Descriptor: | Beta-1,4-galactosyltransferase 1, SULFATE ION | | Authors: | Ramasamy, V, Ramakrishnan, B, Boeggeman, E, Qasba, P.K. | | Deposit date: | 2003-07-14 | | Release date: | 2003-09-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The role of tryptophan 314 in the conformational changes of beta1,4-galactosyltransferase-I
J.Mol.Biol., 331, 2003
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1VB2
 | | T=1 capsid structure of Sesbania mosaic virus coat protein deletion mutant CP-N(delta)65-D146N-D149N | | Descriptor: | coat protein | | Authors: | Sangita, V, Lokesh, G.L, Satheshkumar, P.S, Vijay, C.S, Saravanan, V, Savithri, H.S, Murthy, M.R. | | Deposit date: | 2004-02-21 | | Release date: | 2004-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | T=1 capsid structures of Sesbania mosaic virus coat protein mutants: determinants of T=3 and T=1 capsid assembly
J.Mol.Biol., 342, 2004
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4N1B
 | | STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S. | | Deposit date: | 2013-10-03 | | Release date: | 2014-02-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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7G20
 | | Crystal Structure of human FABP4 in complex with 1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, i.e. SMILES [C@]1(C(=O)N(Cc2ccc(cc2)OC)C(=O)NC1=O)(CC=C)C(C)C with IC50=1.1 microM | | Descriptor: | (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, 1,2-ETHANEDIOL, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Schnider, O, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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4N3E
 | | Crystal structure of Hyp-1, a St John's wort PR-10 protein, in complex with 8-anilino-1-naphthalene sulfonate (ANS) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-ANILINO-1-NAPHTHALENE SULFONATE, Phenolic oxidative coupling protein, ... | | Authors: | Sliwiak, J, Dauter, Z, Mccoy, A.J, Read, R.J, Jaskolski, M. | | Deposit date: | 2013-10-07 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Likelihood-based molecular-replacement solution for a highly pathological crystal with tetartohedral twinning and sevenfold translational noncrystallographic symmetry.
Acta Crystallogr.,Sect.D, 70, 2014
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5REN
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425 | | Descriptor: | 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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3OMK
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3OW4
 | | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, GSK 3 beta peptide, RAC-alpha serine/threonine-protein kinase | | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | | Deposit date: | 2010-09-17 | | Release date: | 2010-11-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1DWE
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2LT5
 | | Zymogen-FLG of the onconase | | Descriptor: | Protein P-30 | | Authors: | Vilanova, M, Callis, M, Laurents, D.V, Ribo, M, Bruix, M, Serrano, S. | | Deposit date: | 2012-05-14 | | Release date: | 2012-10-24 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: |
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7KDU
 | | Ricin bound to VHH antibody V5E4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ricin chain A, ... | | Authors: | Rudolph, M.J. | | Deposit date: | 2020-10-09 | | Release date: | 2021-08-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.809 Å) | | Cite: | Structural Analysis of Toxin-Neutralizing, Single-Domain Antibodies that Bridge Ricin's A-B Subunit Interface.
J.Mol.Biol., 433, 2021
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1Z3T
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1UMS
 | | STROMELYSIN-1 CATALYTIC DOMAIN WITH HYDROPHOBIC INHIBITOR BOUND, PH 7.0, 32OC, 20 MM CACL2, 15% ACETONITRILE; NMR ENSEMBLE OF 20 STRUCTURES | | Descriptor: | CALCIUM ION, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide, STROMELYSIN-1, ... | | Authors: | Van Doren, S.R, Kurochkin, A.V, Hu, W, Zuiderweg, E.R.P. | | Deposit date: | 1995-10-31 | | Release date: | 1996-03-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the catalytic domain of human stromelysin complexed with a hydrophobic inhibitor.
Protein Sci., 4, 1995
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3P44
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7KD0
 | | Ricin bound to VHH antibody V2C11 | | Descriptor: | 1,2-ETHANEDIOL, Anti-RON nanobody, CHLORIDE ION, ... | | Authors: | Rudolph, M.J. | | Deposit date: | 2020-10-07 | | Release date: | 2021-08-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.768 Å) | | Cite: | Structural Analysis of Toxin-Neutralizing, Single-Domain Antibodies that Bridge Ricin's A-B Subunit Interface.
J.Mol.Biol., 433, 2021
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7EH5
 | | Cryo-EM structure of SARS-CoV-2 S-D614G variant in complex with neutralizing antibodies, RBD-chAb15 and RBD-chAb45 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, RBD-chAb15, ... | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Wu, H.C, Hsu, S.T.D. | | Deposit date: | 2021-03-28 | | Release date: | 2021-09-01 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Effect of SARS-CoV-2 B.1.1.7 mutations on spike protein structure and function.
Nat.Struct.Mol.Biol., 28, 2021
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3IVG
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-09-01 | | Release date: | 2009-10-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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1ZN7
 | | Human Adenine Phosphoribosyltransferase Complexed with PRPP, ADE and R5P | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 5-O-phosphono-alpha-D-ribofuranose, ADENINE, ... | | Authors: | Iulek, J, Silva, M, Tomich, C.H.T.P, Thiemann, O.H. | | Deposit date: | 2005-05-11 | | Release date: | 2006-04-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Complexes of Human Adenine Phosphoribosyltransferase Reveal Novel Features of the APRT Catalytic Mechanism
J.Biomol.Struct.Dyn., 25, 2008
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2L0B
 | | Solution NMR structure of zinc finger domain of E3 ubiquitin-protein ligase praja-1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) target HR4710B | | Descriptor: | E3 ubiquitin-protein ligase Praja-1, ZINC ION | | Authors: | Liu, G, Tong, S, Hamilton, K, Ciccosanti, C, Shastry, R, Acton, T.B, Xiao, R, Everett, J.K, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2010-06-30 | | Release date: | 2010-08-25 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of zinc finger domain of E3 ubiquitin-protein ligase protein praja-1 from Homo sapiens, northeast structural genomics consortium (NESG) target HR4710B
To be Published
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2JTT
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1C47
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1NJS
 | | human GAR Tfase in complex with hydrolyzed form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid | | Descriptor: | N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID, PHOSPHATE ION, Phosphoribosylglycinamide formyltransferase | | Authors: | Zhang, Y, Desharnais, J, Marsilje, T.H, Li, C, Hedrick, M.P, Gooljarsingh, L.T, Tavassoli, A, Benkovic, S.J, Olson, A.J, Boger, D.L, Wilson, I.A. | | Deposit date: | 2003-01-02 | | Release date: | 2003-06-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Rational Design, Synthesis, Evaluation, and Crystal Structure of a Potent Inhibitor of Human GAR Tfase: 10-(Trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic Acid
Biochemistry, 42, 2003
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3P3J
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2AQ5
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2OBF
 | | Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy (SAH) | | Descriptor: | (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Drinkwater, N, Martin, J.L. | | Deposit date: | 2006-12-19 | | Release date: | 2007-10-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
J.Med.Chem., 50, 2007
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