6H3Q
 
 | | Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide | | Descriptor: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | | Deposit date: | 2018-07-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity.
Eur.J.Med.Chem., 157, 2018
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6AFL
 | | DJ-1 with compound 15 | | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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5IPC
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside thiophosphoramidate substrate complex | | Descriptor: | 1,2-ETHANEDIOL, 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine, CHLORIDE ION, ... | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2016-03-09 | | Release date: | 2017-03-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Caught before Released: Structural Mapping of the Reaction Trajectory for the Sofosbuvir Activating Enzyme, Human Histidine Triad Nucleotide Binding Protein 1 (hHint1).
Biochemistry, 56, 2017
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5F4P
 | | HIV-1 gp120 complex with BNM-III-170 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2015-12-03 | | Release date: | 2016-03-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Acs Med.Chem.Lett., 7, 2016
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1AJV
 | | HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006 | | Descriptor: | 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | | Authors: | Backbro, K, Unge, T. | | Deposit date: | 1997-05-11 | | Release date: | 1997-08-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor.
J.Med.Chem., 40, 1997
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6H37
 | | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide | | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6AFC
 | | DJ-1 with compound 4 | | Descriptor: | 5-fluoranyl-1~{H}-indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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3MBB
 | | Crystal structure of StSPL - apo form, after treatment with semicarbazide | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Putative sphingosine-1-phosphate lyase, ... | | Authors: | Bourquin, F, Grutter, M.G, Capitani, G. | | Deposit date: | 2010-03-25 | | Release date: | 2010-08-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Structure and Function of Sphingosine-1-Phosphate Lyase, a Key Enzyme of Sphingolipid Metabolism.
Structure, 18, 2010
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8RBL
 | | Crystal structure of Mycobacterium tuberculosis MmaA1 with S-adenosyl homocysteine | | Descriptor: | 1,2-ETHANEDIOL, Mycolic acid methyltransferase MmaA1, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Kobakhidze, G, Wachelder, L, Chaudhary, B, Mazumdar, P.A, Madhurantakam, C, Dong, G. | | Deposit date: | 2023-12-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structures of the mycolic acid methyl transferase 1 (MmaA1) from Mycobacterium tuberculosis in the apo-form and in complex with different cofactors reveal unique features for substrate binding.
J.Biomol.Struct.Dyn., 2025
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5F4L
 | | HIV-1 gp120 complex with JP-III-048 | | Descriptor: | ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2015-12-03 | | Release date: | 2016-03-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Acs Med.Chem.Lett., 7, 2016
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6E7J
 | | HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | | Descriptor: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-07-26 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
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6HNR
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) | | Descriptor: | 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-09-17 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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5F9O
 | | Crystal structure of broadly neutralizing VH1-46 germline-derived CD4-binding site-directed antibody CH235.09 in complex with HIV-1 clade A/E 93TH057 gp120 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CH235.09 Light chain, ... | | Authors: | Joyce, M.G, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2015-12-10 | | Release date: | 2016-03-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Maturation Pathway from Germline to Broad HIV-1 Neutralizer of a CD4-Mimic Antibody.
Cell, 165, 2016
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6HV0
 | | IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33 | | Descriptor: | 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Bayliss, R, Bhatia, C, Collins, I. | | Deposit date: | 2018-10-09 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62, 2019
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3M4F
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1B2L
 | | ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONENSIS: TERNARY COMPLEX WITH NAD-CYCLOHEXANONE | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ALCOHOL DEHYDROGENASE, CALCIUM ION, ... | | Authors: | Benach, J, Atrian, S, Gonzalez-Duarte, R, Ladenstein, R. | | Deposit date: | 1998-11-26 | | Release date: | 1999-11-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The catalytic reaction and inhibition mechanism of Drosophila alcohol dehydrogenase: observation of an enzyme-bound NAD-ketone adduct at 1.4 A resolution by X-ray crystallography.
J.Mol.Biol., 289, 1999
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4N12
 | | Crystal structure of human E18D DJ-1 in complex with Cu | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, Protein DJ-1 | | Authors: | Cendron, L, Girotto, S, Bisaglia, M, Tessari, I, Mammi, S, Zanotti, G, Bubacco, L. | | Deposit date: | 2013-10-03 | | Release date: | 2014-03-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.478 Å) | | Cite: | DJ-1 Is a Copper Chaperone Acting on SOD1 Activation.
J.Biol.Chem., 289, 2014
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4N3V
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6U8Q
 | | CryoEM structure of HIV-1 cleaved synaptic complex (CSC) intasome | | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, DNA (25-MER), DNA (27-MER), ... | | Authors: | Li, M, Chen, X, Craigie, R. | | Deposit date: | 2019-09-05 | | Release date: | 2020-02-05 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (4.67 Å) | | Cite: | A Peptide Derived from Lens Epithelium-Derived Growth Factor Stimulates HIV-1 DNA Integration and Facilitates Intasome Structural Studies.
J.Mol.Biol., 432, 2020
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7YYK
 | | Crystal structure of the O-fucosylated form of TSRs1-3 from the human thrombospondin 1 | | Descriptor: | 1,2-ETHANEDIOL, Thrombospondin-1, alpha-L-fucopyranose | | Authors: | Berardinelli, S.J, Eletsky, A, Valero-Gonzalez, J, Ito, A, Manjunath, R, Hurtado-Guerrero, R, Prestegard, J.R, Woods, R.J, Haltiwanger, R.S. | | Deposit date: | 2022-02-18 | | Release date: | 2022-05-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | O-fucosylation stabilizes the TSR3 motif in thrombospondin-1 by interacting with nearby amino acids and protecting a disulfide bond.
J.Biol.Chem., 298, 2022
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4ZA5
 | | Structure of A. niger Fdc1 with the prenylated-flavin cofactor in the iminium and ketimine forms. | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol, Fdc1, ... | | Authors: | Payne, K.A.P, Leys, D. | | Deposit date: | 2015-04-13 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Nature, 522, 2015
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8ROW
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8ROU
 | | Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide | | Descriptor: | 1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Carbonic anhydrase 2, ... | | Authors: | Baroni, C, Ferraroni, M. | | Deposit date: | 2024-01-12 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide
To Be Published
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8RNS
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8XM3
 | | Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a chlorhexidine derivative and ATP | | Descriptor: | 1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine, ADENOSINE-5'-TRIPHOSPHATE, Methionine--tRNA ligase | | Authors: | Lu, F, Xia, K, Yi, J, Chen, B, Luo, Z, Xu, J, Gu, Q, Zhou, H. | | Deposit date: | 2023-12-27 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Biochemical and structural characterization of chlorhexidine as an ATP-assisted inhibitor against type 1 methionyl-tRNA synthetase from Gram-positive bacteria.
Eur.J.Med.Chem., 268, 2024
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