1PE1
 
 | | Aquifex aeolicus KDO8PS in complex with cadmium and 2-PGA | | Descriptor: | 2-PHOSPHOGLYCERIC ACID, 2-dehydro-3-deoxyphosphooctonate aldolase, CADMIUM ION, ... | | Authors: | Wang, J, Xu, X, Grison, C, Petek, S, Coutrot, P, Birck, M.R, Woodard, R.W, Gatti, D.L. | | Deposit date: | 2003-05-20 | | Release date: | 2004-02-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-Based Design of Novel Inhibitors of 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase
DRUG DES.DISCOVERY, 18, 2003
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8JHU
 | | Legionella effector protein SidI | | Descriptor: | Legionella pneumophila effector protein SidI | | Authors: | Wang, L, Subramanian, A, Mukherjee, S, Walter, P. | | Deposit date: | 2023-05-25 | | Release date: | 2023-08-30 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | A Legionella toxin exhibits tRNA mimicry and glycosyl transferase activity to target the translation machinery and trigger a ribotoxic stress response.
Nat.Cell Biol., 25, 2023
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2XUP
 | | CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 SYN inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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6PPT
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2V41
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1PG9
 | | NMR Solution Structure of an Oxaliplatin 1,2-d(GG) Intrastrand Cross-Link in a DNA Dodecamer Duplex | | Descriptor: | 5'-D(*CP*CP*TP*CP*AP*GP*GP*CP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*GP*CP*CP*TP*GP*AP*GP*G)-3', CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) | | Authors: | Wu, Y, Pradhan, P, Havener, J, Chaney, S.G, Campbel, S.L. | | Deposit date: | 2003-05-28 | | Release date: | 2004-07-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of an oxaliplatin 1,2-d(GG) intrastrand cross-link in a DNA dodecamer duplex
J.Mol.Biol., 341, 2004
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3WTB
 | | Crystal structure of Gox0525 | | Descriptor: | Putative oxidoreductase | | Authors: | Yuan, Y.A, Lin, J.P. | | Deposit date: | 2014-04-09 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Gox0525
To be Published
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2IZU
 | | Structure of casein kinase gamma 3 in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL, CASEIN KINASE I ISOFORM GAMMA-3, ... | | Authors: | Bunkoczi, G, Salah, E, Rellos, P, Das, S, Fedorov, O, Savitsky, P, Debreczeni, J.E, Gileadi, O, Sundstrom, M, Edwards, A, Arrowsmith, C, Weigelt, J, von Delft, F, Knapp, S. | | Deposit date: | 2006-07-26 | | Release date: | 2006-08-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Inhibitor Binding by Casein Kinases
To be Published
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1PGY
 | | Solution structure of the UBA domain in Saccharomyces cerevisiae protein, Swa2p | | Descriptor: | Swa2p | | Authors: | Chim, N, Gall, W.E, Xiao, J, Harris, M.P, Graham, T.R, Krezel, A.M. | | Deposit date: | 2003-05-28 | | Release date: | 2004-03-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the ubiquitin-binding domain in Swa2p from Saccharomyces cerevisiae.
PROTEINS: STRUCT.,FUNCT.,GENET., 54, 2004
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8ZHP
 | | Dimer of SARS-CoV-2 S1 in complex with H18 and R1-32 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H18 Fab, Heavy chain of R1-32 Fab, ... | | Authors: | Yan, Q, Gao, X, Liu, B, Hou, R, He, P, Li, Z, Chen, Q, Wang, J, He, J, Chen, L, Zhao, J, Xiong, X. | | Deposit date: | 2024-05-11 | | Release date: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Antibodies utilizing VL6-57 light chains target a convergent cryptic epitope on SARS-CoV-2 spike protein helping to drive the genesis of Omicron variants
To Be Published
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2MSR
 | | Solution structure of LEDGF/p75 IBD in complex with MLL1 peptide (140-160) | | Descriptor: | Histone-lysine N-methyltransferase 2A, PC4 and SFRS1-interacting protein | | Authors: | Cermakova, K, Tesina, P, Demeulemeester, J, El Ashkar, S, Mereau, H, Schwaller, J, Rezacova, P, Veverka, V, De Rijck, J. | | Deposit date: | 2014-08-05 | | Release date: | 2014-08-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Validation and Structural Characterization of the LEDGF/p75-MLL Interface as a New Target for the Treatment of MLL-Dependent Leukemia.
Cancer Res., 74, 2014
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4BW1
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW3
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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7T7W
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5WM2
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7EW9
 | | GDP-bound KRAS G12D in complex with TH-Z816 | | Descriptor: | 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Shen, P, Yang, Y, Yang, Y, Zhang, L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | KRAS(G12D) can be targeted by potent inhibitors via formation of salt bridge.
Cell Discov, 8, 2022
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4BR5
 | | Rat NTPDase2 in complex with Zn AMPPNP | | Descriptor: | ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 2, GLYCEROL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Zebisch, M, Schaefer, P, Lauble, P, Straeter, N. | | Deposit date: | 2013-06-04 | | Release date: | 2013-07-17 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
Structure, 21, 2013
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5LF9
 | | Crystal structure of human NUDT22 | | Descriptor: | Nucleoside diphosphate-linked moiety X motif 22 | | Authors: | Tallant, C, Siejka, P, Mathea, S, Shrestha, L, Krojer, T, Srikannathasan, V, Elkins, J.M, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-30 | | Release date: | 2017-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of human NUDT22
To Be Published
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2VTT
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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7QLF
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1H0T
 | | An affibody in complex with a target protein: structure and coupled folding | | Descriptor: | IMMUNOGLOBULIN G BINDING PROTEIN A, ZSPA-1 AFFIBODY | | Authors: | Wahlberg, E, Lendel, C, Helgstrand, M, Allard, P, Dincbas-Renqvist, V, Hedqvist, A, Berglund, H, Nygren, P.-A, Hard, T. | | Deposit date: | 2002-06-27 | | Release date: | 2003-02-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | An Affibody in Complex with a Target Protein: Structure and Coupled Folding
Proc.Natl.Acad.Sci.USA, 100, 2003
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7EWB
 | | GDP-bound KRAS G12D in complex with TH-Z835 | | Descriptor: | 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Shen, P, Yang, Y, Yang, Y, Zhang, L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | KRAS(G12D) can be targeted by potent inhibitors via formation of salt bridge.
Cell Discov, 8, 2022
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7EWA
 | | GDP-bound KRAS G12D in complex with TH-Z827 | | Descriptor: | 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Shen, P, Yang, Y, Yang, Y, Zhang, L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | KRAS(G12D) can be targeted by potent inhibitors via formation of salt bridge.
Cell Discov, 8, 2022
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8VLJ
 | | Crystal structure of the cacodylate-bound yeast cytosine deaminase (closed form) | | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, Cytosine deaminase, ... | | Authors: | Picard, M.-E, Grenier, J, Despres, P.C, Dube, A.K, Landry, C.R, Shi, R. | | Deposit date: | 2024-01-11 | | Release date: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Compensatory mutations potentiate constructive neutral evolution by gene duplication
Science, 2024
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2VTL
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-phenyl-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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