2UZL
 
 | | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2007-04-30 | | Release date: | 2007-06-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
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5D61
 | | MOA-Z-VAD-fmk complex, direct orientation | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin, CALCIUM ION, ... | | Authors: | Cordara, G, van Eerde, A, Grahn, E.M, Goldstein, I.J, Krengel, U. | | Deposit date: | 2015-08-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An Unusual Member of the Papain Superfamily: Mapping the Catalytic Cleft of the Marasmius oreades agglutinin (MOA) with a Caspase Inhibitor.
Plos One, 11, 2016
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7HMQ
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1267773633 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-ethyl-1,3-thiazol-5-yl)-N-methylmethanamine, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QAI
 | | OXA-48 IN COMPLEX WITH COMPOUND 12a | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-methylsulfonylphenyl)benzoic acid, Beta-lactamase, ... | | Authors: | Lund, B.A, Leiros, H.K.S. | | Deposit date: | 2017-07-11 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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7HHQ
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1741815708 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine, Hepatoma-derived growth factor-related protein 2, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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4NYH
 | | Orthorhombic crystal form of pir1 dual specificity phosphatase core | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, RNA/RNP complex-1-interacting phosphatase | | Authors: | Sankhala, R.S, Lokareddy, R.K, Cingolani, G. | | Deposit date: | 2013-12-10 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of Human PIR1, an Atypical Dual-Specificity Phosphatase.
Biochemistry, 53, 2014
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2VAV
 | | Crystal structure of deacetylcephalosporin C acetyltransferase (DAC-Soak) | | Descriptor: | 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM, ACETATE ION, ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE | | Authors: | Lejon, S, Ellis, J, Valegard, K. | | Deposit date: | 2007-09-04 | | Release date: | 2008-09-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The last step in cephalosporin C formation revealed: crystal structures of deacetylcephalosporin C acetyltransferase from Acremonium chrysogenum in complexes with reaction intermediates.
J. Mol. Biol., 377, 2008
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7HN2
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1002247062 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3EEM
 | | Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl)prop-1-ynyl]-6-methylpyrimidine(UCP111D26M) and NADPH | | Descriptor: | 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Liu, J, Anderson, A. | | Deposit date: | 2008-09-04 | | Release date: | 2009-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Probing the active site of Candida glabrata dihydrofolate reductase with high resolution crystal structures and the synthesis of new inhibitors
Chem.Biol.Drug Des., 73, 2009
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7HNG
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1568344634 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3LU9
 | | Crystal structure of human thrombin mutant S195A in complex with the extracellular fragment of human PAR1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Proteinase-activated receptor 1, ... | | Authors: | Gandhi, P.S, Chen, Z, Di Cera, E. | | Deposit date: | 2010-02-17 | | Release date: | 2010-03-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of thrombin bound to the uncleaved extracellular fragment of PAR1.
J.Biol.Chem., 285, 2010
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7HM7
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1635496816 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1D5J
 | | CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A THIAZEPINE BASED INHIBITOR. | | Descriptor: | CALCIUM ION, N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE, STROMELYSIN-1, ... | | Authors: | Almstead, N.G, Bradley, R.S, Pikul, S, De, B, Natchus, M.G. | | Deposit date: | 1999-10-07 | | Release date: | 2000-10-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis, and biological evaluation of potent thiazine- and thiazepine-based matrix metalloproteinase inhibitors.
J.Med.Chem., 42, 1999
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1ULP
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7HN3
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z2301438417 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HMB
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1374778753 | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM21, SULFATE ION, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4ONC
 | | Crystal Structure of Mycobacterium Tuberculosis Decaprenyl Diphosphate Synthase in Complex with BPH-640 | | Descriptor: | Decaprenyl diphosphate synthase, [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid) | | Authors: | Feng, X, Chan, H.C, Ko, T.P. | | Deposit date: | 2014-01-28 | | Release date: | 2014-04-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure and Inhibition of Tuberculosinol Synthase and Decaprenyl Diphosphate Synthase from Mycobacterium tuberculosis
J.Am.Chem.Soc., 136, 2014
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4ZNQ
 | | Crystal structure of Dln1 complexed with Man(alpha1-2)Man | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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7HNV
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z404993336 | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7EIB
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3LCO
 | | Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R | | Descriptor: | 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine, Macrophage colony-stimulating factor 1 receptor | | Authors: | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | | Deposit date: | 2010-01-11 | | Release date: | 2010-09-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
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2DNQ
 | | Solution structure of RNA binding domain 1 in RNA-binding protein 30 | | Descriptor: | RNA-binding protein 4B | | Authors: | Tsuda, K, Muto, Y, Inoue, M, Kigawa, T, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-04-26 | | Release date: | 2006-10-26 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of RNA binding domain 1 in RNA-binding protein 30
To be Published
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7HLK
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z285642082 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1UHL
 | | Crystal structure of the LXRalfa-RXRbeta LBD heterodimer | | Descriptor: | (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID, 10-mer peptide from Nuclear receptor coactivator 2, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ... | | Authors: | Svensson, S, Ostberg, T, Jacobsson, M, Norstrom, C, Stefansson, K, Hallen, D, Johansson, I.C, Zachrisson, K, Ogg, D, Jendeberg, L. | | Deposit date: | 2003-07-03 | | Release date: | 2004-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the heterodimeric complex of LXRalpha and RXRbeta ligand-binding domains in a fully agonistic conformation
Embo J., 22, 2003
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7HLV
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z79432418 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)acetamide, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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