3ZX0
 
 | | NTPDase1 in complex with Heptamolybdate | | Descriptor: | ACETIC ACID, CHLORIDE ION, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 1, ... | | Authors: | Zebisch, M, Schaefer, P, Straeter, N. | | Deposit date: | 2011-08-04 | | Release date: | 2011-11-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystallographic evidence for a domain motion in rat nucleoside triphosphate diphosphohydrolase (NTPDase) 1.
J. Mol. Biol., 415, 2012
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3F4X
 | | Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules make the difference | | Descriptor: | 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2008-11-03 | | Release date: | 2009-03-17 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules and the keto-enol tautomerism make the difference.
J.Med.Chem., 52, 2009
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1BJB
 | | SOLUTION NMR STRUCTURE OF AMYLOID BETA[E16], RESIDUES 1-28, 14 STRUCTURES | | Descriptor: | AMYLOID BETA-PEPTIDE | | Authors: | Poulsen, S.-A, Watson, A.A, Craik, D.J. | | Deposit date: | 1998-06-23 | | Release date: | 1998-11-04 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structures in aqueous SDS micelles of two amyloid beta peptides of A beta(1-28) mutated at the alpha-secretase cleavage site (K16E, K16F)
J.Struct.Biol., 130, 2000
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1BJC
 | | SOLUTION NMR STRUCTURE OF AMYLOID BETA[F16], RESIDUES 1-28, 15 STRUCTURES | | Descriptor: | AMYLOID BETA-PEPTIDE | | Authors: | Poulsen, S.-A, Watson, A.A, Craik, D.J. | | Deposit date: | 1998-06-23 | | Release date: | 1998-11-18 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structures in aqueous SDS micelles of two amyloid beta peptides of A beta(1-28) mutated at the alpha-secretase cleavage site (K16E, K16F)
J.Struct.Biol., 130, 2000
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1YGT
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2G5X
 | | Crystal structure of lychnin a type 1 Ribosome Inactivating Protein (RIP) | | Descriptor: | Ribosome-inactivating protein | | Authors: | Fermani, S, Falini, G, Tosi, G, Ripamonti, A, Polito, L, Bolognesi, A, Stirpe, F. | | Deposit date: | 2006-02-23 | | Release date: | 2007-03-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of lychnin a type 1 Ribosome Inactivating Protein (RIP)
To be Published
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7LHE
 | | Structure of full-length IP3R1 channel reconstituted into lipid nanodisc in the apo-state | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, Inositol 1,4,5-trisphosphate receptor type 1, ZINC ION | | Authors: | Baker, M.R, Fan, G, Baker, M.L, Serysheva, I.I. | | Deposit date: | 2021-01-22 | | Release date: | 2021-06-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of type 1 IP3R channel in a lipid bilayer
Commun Biol, 4, 2021
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7LHF
 | | Structure of full-length IP3R1 channel solubilized in LNMG & lipid in the apo-state | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, Inositol 1,4,5-trisphosphate receptor type 1, ZINC ION | | Authors: | Baker, M.R, Fan, G, Baker, M.L, Serysheva, I.I. | | Deposit date: | 2021-01-22 | | Release date: | 2021-06-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Cryo-EM structure of type 1 IP3R channel in a lipid bilayer
Commun Biol, 4, 2021
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1NF6
 | | X-ray structure of the Desulfovibrio desulfuricans bacterioferritin: the diiron site in different catalytic states ("cycled" structure: reduced in solution and allowed to reoxidise before crystallisation) | | Descriptor: | 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, FE (III) ION, GLYCEROL, ... | | Authors: | Macedo, S, Romao, C.V, Mitchell, E, Matias, P.M, Liu, M.Y, Xavier, A.V, LeGall, J, Teixeira, M, Lindley, P, Carrondo, M.A. | | Deposit date: | 2002-12-13 | | Release date: | 2003-04-01 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The nature of the di-iron site in the bacterioferritin from
Desulfovibrio desulfuricans
NAT.STRUCT.BIOL., 10, 2003
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3NBC
 | | Clitocybe nebularis ricin B-like lectin (CNL) in complex with lactose, crystallized at pH 4.4 | | Descriptor: | Ricin B-like lectin, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Renko, M, Pohleven, J, Sabotic, J, Kos, J, Turk, D. | | Deposit date: | 2010-06-03 | | Release date: | 2011-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Bivalent carbohydrate binding is required for biological activity of Clitocybe nebularis lectin (CNL), the N,N'-diacetyllactosediamine (GalNAc beta 1-4GlcNAc, LacdiNAc)-specific lectin from basidiomycete C. nebularis
J.Biol.Chem., 287, 2012
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2V0T
 | | The A178L mutation in the C-terminal hinge of the flexible loop-6 of triosephosphate isomerase (TIM) induces a more closed conformation of this hinge region in dimeric and monomeric TIM | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SULFATE ION, TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL | | Authors: | Alahuhta, M, Casteleijn, M.G, Neubauer, P, Wierenga, R.K. | | Deposit date: | 2007-05-18 | | Release date: | 2008-02-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural studies show that the A178L mutation in the C-terminal hinge of the catalytic loop-6 of triosephosphate isomerase (TIM) induces a closed-like conformation in dimeric and monomeric TIM.
Acta Crystallogr. D Biol. Crystallogr., 64, 2008
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5RES
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281 | | Descriptor: | 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-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 (1.65 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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2ZE1
 | | X-ray structure of Bace-1 in complex with compound 6g | | Descriptor: | 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1 | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-05 | | Release date: | 2008-12-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
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2V9E
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5REK
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327 | | Descriptor: | 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-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 (1.74 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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3SSF
 | | Crystal structure of RNA:DNA dodecamer corresponding to HIV-1 polypurine tract, at 1.6 A resolution. | | Descriptor: | 5'-D(*CP*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*A)-3', 5'-R(*UP*AP*AP*AP*AP*GP*AP*AP*AP*AP*GP*G)-3', MAGNESIUM ION | | Authors: | Drozdzal, P, Michalska, K, Kierzek, R, Lomozik, L, Jaskolski, M. | | Deposit date: | 2011-07-08 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of an RNA/DNA dodecamer corresponding to the HIV-1 polypurine tract at 1.6 Angstrom resolution
Acta Crystallogr.,Sect.D, 68, 2012
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5RFI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353 | | Descriptor: | 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFW
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243 | | Descriptor: | 1-{4-[(thiophen-2-yl)methyl]piperazin-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 (1.43 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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2USN
 | | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-141803 | | Descriptor: | CALCIUM ION, STROMELYSIN-1, ZINC ION, ... | | Authors: | Finzel, B.C, Bryant Junior, G.L, Baldwin, E.T. | | Deposit date: | 1998-06-09 | | Release date: | 1998-12-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural characterizations of nonpeptidic thiadiazole inhibitors of matrix metalloproteinases reveal the basis for stromelysin selectivity.
Protein Sci., 7, 1998
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3VUD
 | | Crystal structure of a cysteine-deficient mutant M1 in MAP kinase JNK1 | | Descriptor: | Mitogen-activated protein kinase 8, Peptide from C-Jun-amino-terminal kinase-interacting protein 1, SULFATE ION | | Authors: | Nakaniwa, T, Kinoshita, T, Inoue, T. | | Deposit date: | 2012-06-28 | | Release date: | 2013-02-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Seven cysteine-deficient mutants depict the interplay between thermal and chemical stabilities of individual cysteine residues in mitogen-activated protein kinase c-Jun N-terminal kinase 1
Biochemistry, 51, 2012
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1NAV
 | | Thyroid Receptor Alpha in complex with an agonist selective for Thyroid Receptor Beta1 | | Descriptor: | SULFATE ION, hormone receptor alpha 1, THRA1, ... | | Authors: | Ye, L, Li, Y.L, Mellstrom, K, Mellin, C, Bladh, L.G, Koehler, K, Garg, N, Garcia Collazo, A.M, Litten, C, Husman, B, Persson, K, Ljunggren, J, Grover, G, Sleph, P.G, George, R, Malm, J. | | Deposit date: | 2002-11-29 | | Release date: | 2003-06-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1.
J.Med.Chem., 46, 2003
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4G27
 | | Calcium-calmodulin complexed with the calmodulin binding domain from a small conductance potassium channel splice variant and phenylurea | | Descriptor: | 1-phenylurea, CALCIUM ION, Calmodulin, ... | | Authors: | Zhang, M, Pascal, J.M, Zhang, J.-F. | | Deposit date: | 2012-07-11 | | Release date: | 2012-09-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of the functional binding pocket for compounds targeting small-conductance Ca(2+)-activated potassium channels.
Nat Commun, 3, 2012
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2ZDZ
 | | X-ray structure of Bace-1 in complex with compound 3.b.10 | | Descriptor: | Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-04 | | Release date: | 2008-12-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
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4CDC
 | | Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide | | Descriptor: | (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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2V9G
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