1BNN
 
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1BNM
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1Y4W
 | | Crystal structure of exo-inulinase from Aspergillus awamori in spacegroup P21 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Nagem, R.A.P, Rojas, A.L, Golubev, A.M, Korneeva, O.S, Eneyskaya, E.V, Kulminskaya, A.A, Neustroev, K.N, Polikarpov, I. | | Deposit date: | 2004-12-01 | | Release date: | 2004-12-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of exo-inulinase from Aspergillus awamori: the enzyme fold and structural determinants of substrate recognition
J.Mol.Biol., 344, 2004
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4G1W
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2Z7H
 | | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with inhibitor BPH-210 | | Descriptor: | Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION, {1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID) | | Authors: | Cao, R, Chen, C.K.-M, Guo, R.-T, Hudock, M, Wang, A.H.-J, Oldfield, E. | | Deposit date: | 2007-08-23 | | Release date: | 2008-05-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structures of a potent phenylalkyl bisphosphonate inhibitor bound to farnesyl and geranylgeranyl diphosphate synthases.
Proteins, 73, 2008
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3Q38
 | | Crystal structure of P domain from norwalk virus strain vietnam 026 in complex with HBGA type B (triglycan) | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, IMIDAZOLE, ... | | Authors: | Hansman, G.S, Biertumpfel, C, Chen, L, Georgiev, I, McLellan, J.S, Katayama, K, Kwong, P.D. | | Deposit date: | 2010-12-21 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structures of GII.10 and GII.12 norovirus protruding domains in complex with histo-blood group antigens reveal details for a potential site of vulnerability.
J.Virol., 85, 2011
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2PA5
 | | Crystal structure of human protein tyrosine phosphatase PTPN9 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THIOCYANATE ION, ... | | Authors: | Ugochukwu, E, Barr, A, Pike, A.C.W, Savitsky, P, Papagrigoriou, E, Turnbull, A, Uppenberg, J, Bunkoczi, G, Salah, E, Das, S, von Delft, F, Sundstrom, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-03-27 | | Release date: | 2007-05-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Large-scale structural analysis of the classical human protein tyrosine phosphatome.
Cell(Cambridge,Mass.), 136, 2009
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4JPK
 | | Crystal structure of the germline-targeting HIV-1 gp120 engineered outer domain eOD-GT6 in complex with a putative VRC01 germline precursor Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Germline-targeting HIV-1 gp120 engineered outer domain, eOD-GT6, ... | | Authors: | Julien, J.-P, Jardine, J, Schief, W.R, Wilson, I.A. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational HIV immunogen design to target specific germline B cell receptors.
Science, 340, 2013
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2PCY
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3Q3A
 | | Crystal Structure of P Domain from Norwalk Virus Strain Vietnam 026 in complex with HBGA type H2 (triglycan) | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, IMIDAZOLE, ... | | Authors: | Hansman, G.S, Biertumpfel, C, Chen, L, Georgiev, I, McLellan, J.S, Katayama, K, Kwong, P.D. | | Deposit date: | 2010-12-21 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structures of GII.10 and GII.12 norovirus protruding domains in complex with histo-blood group antigens reveal details for a potential site of vulnerability.
J.Virol., 85, 2011
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3F5K
 | | Semi-active E176Q mutant of rice BGlu1, a plant exoglucanase/beta-glucosidase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-glucosidase, GLYCEROL, ... | | Authors: | Chuenchor, W, Ketudat Cairns, J.R, Pengthaisong, S, Robinson, R.C, Yuvaniyama, J, Chen, C.-J. | | Deposit date: | 2008-11-03 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structural basis of oligosaccharide binding by rice BGlu1 beta-glucosidase
J.Struct.Biol., 173, 2011
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7G56
 | | Crystal Structure of rat Autotaxin in complex with a dimer of [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate, i.e. SMILES O=C(NC1CCCCC1)OC[C@H]2C[C@@H]3CCN2C[C@@H]3C#CC#C[C@H]4CN5CC[C@H]4C[C@@H]5COC(=O)NC6CCCCC6 with IC50=4.47875 microM | | Descriptor: | (R)-(cyclohexylamino){3-[(3R,4R)-3-{4-[(1R,3R,4R,6R)-6-{[(R)-(cyclohexylamino)(hydroxy)methoxy]methyl}-1-azabicyclo[2.2.2]octan-3-yl]butyl}piperidin-4-yl]propoxy}methanol, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3PHZ
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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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1FXW
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3PMA
 | | 2.2 Angstrom crystal structure of the complex between Bovine Thrombin and Sucrose Octasulfate | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, CITRIC ACID, SODIUM ION, ... | | Authors: | Wright, H.T, Scarsdale, J.N, Desai, B.J. | | Deposit date: | 2010-11-16 | | Release date: | 2011-07-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Interaction of thrombin with sucrose octasulfate.
Biochemistry, 50, 2011
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2OPB
 | | Structure of K57A hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoHcy | | Descriptor: | (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE, PHOSPHATE ION, Phenylethanolamine N-methyltransferase, ... | | Authors: | Drinkwater, N, Martin, J.L. | | Deposit date: | 2007-01-28 | | Release date: | 2007-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase.
J.Med.Chem., 50, 2007
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1D3L
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3PS2
 | | Crystal structure of the Escherichia Coli LPXC/LPC-012 complex | | Descriptor: | 4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide, 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Lee, C.-J, Zhou, P. | | Deposit date: | 2010-11-30 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Syntheses, structures and antibiotic activities of LpxC inhibitors based on the diacetylene scaffold.
Bioorg.Med.Chem., 19, 2011
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2HBH
 | | Crystal structure of Vitamin D nuclear receptor ligand binding domain bound to a locked side-chain analog of calcitriol and SRC-1 peptide | | Descriptor: | 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z), ... | | Authors: | Rochel, N, Hourai, S, Moras, D. | | Deposit date: | 2006-06-14 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of the vitamin D nuclear receptor ligand binding domain in complex with a locked side chain analog of calcitriol
Arch.Biochem.Biophys., 460, 2007
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4I31
 | | Crystal structure of HCV NS3/NS4A protease complexed with compound 4 | | Descriptor: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | | Authors: | Lemke, C.T. | | Deposit date: | 2012-11-23 | | Release date: | 2013-01-02 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.9301 Å) | | Cite: | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
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7G6F
 | | Crystal Structure of rat Autotaxin in complex with (3R)-3-[[2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetyl]amino]-N-methyl-3-(4-nitrophenyl)propanamide, i.e. SMILES c1c(ccc(c1)[C@@H](CC(=O)NC)NC(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC1)C(=O)C)N(=O)=O with IC50=0.121117 microM | | Descriptor: | (3S)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetamido}-N-methyl-3-(4-nitrophenyl)propanamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3AIV
 | | Crystal structure of beta-glucosidase in rye complexed with an aglycone DIMBOA | | Descriptor: | 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE, Beta-glucosidase | | Authors: | Sue, M, Nakamura, C, Miyamoto, T, Yajima, S. | | Deposit date: | 2010-05-18 | | Release date: | 2011-02-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Active-site architecture of benzoxazinone-glucoside beta-D-glucosidases in Triticeae
Plant Sci., 180, 2011
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7G4F
 | | Crystal Structure of rat Autotaxin in complex with (E)-1-[(3aR,6aR)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00118848 microM | | Descriptor: | (2E)-1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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5SAO
 | | Endothiapepsin in complex with compound FU58-1 | | Descriptor: | 1,2-ETHANEDIOL, 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine, Endothiapepsin, ... | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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