4UVN
 
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- chlorophenyl)-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-07 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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2C4Z
 | | MS2-RNA HAIRPIN (2SU -5-6) COMPLEX | | Descriptor: | 5'-R(*AP*CP*AP*UP*GP*AP*GP*GP*AP*SUR *SUR*AP*CP*CP*CP*AP*UP*GP*U)-3', COAT PROTEIN | | Authors: | Grahn, E, Moss, T, Helgstrand, C, Fridborg, K, Sundaram, M, Tars, K, Lago, H, Stonehouse, N.J, Davis, D.R, Stockley, P.G, Liljas, L. | | Deposit date: | 2005-10-25 | | Release date: | 2006-01-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of pyrimidine specificity in the MS2 RNA hairpin-coat-protein complex.
Rna, 7, 2001
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6ZRE
 | | Deciphering the role of the channel constrictions in the opening mechanism of MexAB-OprM efflux pump from Pseudomonas aeruginosa | | Descriptor: | Outer membrane protein OprM, PALMITIC ACID, SULFATE ION, ... | | Authors: | Ntsogo Enguene, Y.V, Monlezun, L, Ma, M, Garnier, C, Lascombe, M.B, Salem, M, Guenard, S, Plesiat, P, Llanes, C, Phan, G, Broutin, I. | | Deposit date: | 2020-07-13 | | Release date: | 2021-07-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Deciphering the role of OprM constrictions in the opening mechanism of the MexAB-OprM efflux pump from Pseudomonas aeruginosa.
To Be Published
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4V2O
 | | Structure of saposin B in complex with chloroquine | | Descriptor: | N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE, SAPOSIN-B | | Authors: | Zubieta, C, Lai, X, Doyle, R.P. | | Deposit date: | 2014-10-13 | | Release date: | 2015-12-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The Lysosomal Protein Saposin B Binds Chloroquine.
Chemmedchem, 11, 2016
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2XYD
 | | human Angiotenisn converting enzyme N-domain in complex with Phosphinic tripeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN-CONVERTING ENZYME, CHLORIDE ION, ... | | Authors: | Akif, M, Schwager, S.L, Anthony, C.S, Czarny, B, Beau, F, Dive, V, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2010-11-17 | | Release date: | 2011-05-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Novel Mechanism of Inhibition of Human Angiotensin-I-Converting Enzyme (Ace) by a Highly Specific Phosphinic Tripeptide.
Biochem.J., 436, 2011
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2Y2U
 | | Nonaged form of Mouse Acetylcholinesterase inhibited by VX-Update | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ACETYLCHOLINESTERASE, ... | | Authors: | Akfur, C, Artursson, E, Ekstrom, F. | | Deposit date: | 2010-12-16 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography
To be Published
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4UXT
 | | Conserved mechanisms of microtubule-stimulated ADP release, ATP binding, and force generation in transport kinesins | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, KINESIN HEAVY CHAIN ISOFORM 5A, ... | | Authors: | Atherton, J, Farabella, I, Yu, I.M, Rosenfeld, S.S, Houdusse, A, Topf, M, Moores, C. | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-24 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7.4 Å) | | Cite: | Conserved Mechanisms of Microtubule-Stimulated Adp Release, ATP Binding, and Force Generation in Transport Kinesins.
Elife, 3, 2014
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2C4Y
 | | MS2-RNA HAIRPIN (2THIOURACIL-5) COMPLEX | | Descriptor: | 5'-R(*AP*CP*AP*UP*GP*AP*GP*GP*AP*UP *SUR*AP*CP*CP*CP*AP*UP*GP*U)-3', Capsid protein | | Authors: | Grahn, E, Moss, T, Helgstrand, C, Fridborg, K, Sundaram, M, Tars, K, Lago, H, Stonehouse, N.J, Davis, D.R, Stockley, P.G, Liljas, L. | | Deposit date: | 2005-10-25 | | Release date: | 2006-01-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structural basis of pyrimidine specificity in the MS2 RNA hairpin-coat-protein complex.
Rna, 7, 2001
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4W8P
 | | Crystal structure of RIAM TBS1 in complex with talin R7R8 domains | | Descriptor: | 1,2-ETHANEDIOL, Amyloid beta A4 precursor protein-binding family B member 1-interacting protein, Talin-1 | | Authors: | Chang, Y.C.E, Zhang, H, Wu, J. | | Deposit date: | 2014-08-25 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Mechanistic Insights into the Recruitment of Talin by RIAM in Integrin Signaling.
Structure, 22, 2014
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4W8S
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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4WBB
 | | Single Turnover Autophosphorylation Cycle of the PKA RIIb Holoenzyme | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Zhang, P, Knape, M.J, Ahuja, L.G, Keshwani, M.M, King, C.C, Sastri, M, Herberg, F.W, Taylor, S.S. | | Deposit date: | 2014-09-02 | | Release date: | 2015-05-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Single Turnover Autophosphorylation Cycle of the PKA RII beta Holoenzyme.
Plos Biol., 13, 2015
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9BTV
 | | Cryo-EM structure of rhesus antibody T646-a.01 in complex with HIV-1 Env trimer Q23.17 MD39 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Roark, R.S, Shapiro, L, Kwong, P.D. | | Deposit date: | 2024-05-15 | | Release date: | 2025-07-02 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.48 Å) | | Cite: | Structural and genetic basis of HIV-1 envelope V2 apex recognition by rhesus broadly neutralizing antibodies.
J.Exp.Med., 222, 2025
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2XQO
 | | CtCel124: a cellulase from Clostridium thermocellum | | Descriptor: | Dockerin type 1, NICKEL (II) ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Carvalho, A.L, Verze, G, Bras, J.L.A, Cartmell, A, Bayer, E.A, Vazana, Y, Correia, M.A.S, Prates, J.A.M, Gilbert, H.J, Fontes, C.M.G.A, Romao, M.J. | | Deposit date: | 2010-09-06 | | Release date: | 2011-03-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Insights Into a Unique Cellulase Fold and Mechanism of Cellulose Hydrolysis
Proc.Natl.Acad.Sci.USA, 108, 2011
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4WC8
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2BVL
 | | Crystal structure of the catalytic domain of toxin B from Clostridium difficile in complex with UDP, Glc and manganese ion | | Descriptor: | HEXATANTALUM DODECABROMIDE, MANGANESE (II) ION, SULFATE ION, ... | | Authors: | Reinert, D.J, Jank, T, Aktories, K, Schulz, G.E. | | Deposit date: | 2005-06-30 | | Release date: | 2005-08-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for the Function of Clostridium Difficile Toxin B.
J.Mol.Biol., 351, 2005
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4WDT
 | | 17beta-HSD5 in complex with 2-nitro-5-(phenylsulfonyl)phenol | | Descriptor: | 2-nitro-5-(phenylsulfonyl)phenol, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-15 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
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4WDY
 | | JC Polyomavirus VP1 five-fold pore mutant N221Q | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Major capsid protein VP1 | | Authors: | Stroh, L.J, Stehle, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-02-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Modulation of a Pore in the Capsid of JC Polyomavirus Reduces Infectivity and Prevents Exposure of the Minor Capsid Proteins.
J.Virol., 89, 2015
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4UT1
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4V3V
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-(2-(1H-imidazol-1-yl)-4-pyrimidylmethyl)-3-(3- fluorophenyl)propan-1-amine | | Descriptor: | 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4V23
 | | RSV Matrix protein | | Descriptor: | MATRIX PROTEIN, POTASSIUM ION | | Authors: | Forster, A, Maertens, G, Bajorek, M. | | Deposit date: | 2014-10-05 | | Release date: | 2015-02-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Dimerization of Matrix Protein is Required for Budding of Respiratory Syncytial Virus.
J.Virol., 89, 2015
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4V24
 | | Sphingosine kinase 1 in complex with PF-543 | | Descriptor: | ACETATE ION, SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL | | Authors: | Elkins, J.M, Wang, J, Sorrell, F, Tallant, C, Wang, D, Shrestha, L, Bountra, C, von Delft, F, Knapp, S, Edwards, A. | | Deposit date: | 2014-10-05 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5, 2014
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4USA
 | | Aldehyde Oxidoreductase from Desulfovibrio gigas (MOP), soaked with trans-cinnamaldehyde | | Descriptor: | (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V), ALDEHYDE OXIDOREDUCTASE, BICARBONATE ION, ... | | Authors: | Correia, H.D, Romao, M.J, Santos-Silva, T. | | Deposit date: | 2014-07-03 | | Release date: | 2014-10-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Aromatic Aldehydes at the Active Site of Aldehyde Oxidoreductase from Desulfovibrio Gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme-Product Interaction.
J.Biol.Inorg.Chem., 20, 2015
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4UWV
 | | Lysozyme soaked with a ruthenium based CORM with a pyridine ligand (complex 8) | | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, LYSOZYME C, ... | | Authors: | Santos, M.F.A, Mukhopadhyay, A, Romao, M.J, Romao, C.C, Santos-Silva, T. | | Deposit date: | 2014-08-14 | | Release date: | 2014-12-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A Contribution to the Rational Design of Ru(Co)3Cl2L Complexes for in Vivo Delivery of Co.
Dalton Trans, 44, 2015
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4UYL
 | | Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI | | Descriptor: | 14-ALPHA STEROL DEMETHYLASE, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2014-09-01 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs
J.Biol.Chem., 290, 2015
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