5WCR
 
 | | Phosphotriesterase variant R0deltaL7 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R0, ... | | Authors: | Miton, C.M, Campbell, E.C, Jackson, C.J, Tokuriki, N. | | Deposit date: | 2017-07-01 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Phosphotriesterase variant R0deltaL7
To Be Published
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7QNM
 | | Crystallization and structural analyses of ZgHAD, a L-2-haloacid dehalogenase from the marine Flavobacterium Zobellia galactanivorans | | Descriptor: | (S)-2-haloacid dehalogenase, PHOSPHATE ION | | Authors: | Grigorian, E, Roret, T, Leblanc, C, Delage, L, Czjzek, M. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | X-ray structure and mechanism of ZgHAD, a l-2-haloacid dehalogenase from the marine Flavobacterium Zobellia galactanivorans.
Protein Sci., 32, 2023
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6XNZ
 | | Structure of RAG1 (R848M/E649V)-RAG2-DNA Target Capture Complex | | Descriptor: | 12RSS integration strand (34-mer), 12RSS non-integration strand (34-mer), 23RSS integration strand (45-mer), ... | | Authors: | Zhang, Y, Corbett, E, Wu, S, Schatz, D.G. | | Deposit date: | 2020-07-05 | | Release date: | 2020-08-26 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis for the activation and suppression of transposition during evolution of the RAG recombinase.
Embo J., 39, 2020
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7QLH
 | | Crystal structure of S-layer protein SlpA from Lactobacillus amylovorus, domain I (aa 48-213) | | Descriptor: | PHOSPHATE ION, S-layer, SODIUM ION | | Authors: | Grininger, C, Sagmeister, T, Eder, E, Vejzovic, D, Pavkov-Keller, T. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
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1C2T
 | | NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLASE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID. | | Descriptor: | 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID, GLYCINAMIDE RIBONUCLEOTIDE, GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | | Authors: | Greasley, S.E, Yamashita, M.M, Cai, H, Benkovic, S.J, Boger, D.L, Wilson, I.A. | | Deposit date: | 1999-07-26 | | Release date: | 2000-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New insights into inhibitor design from the crystal structure and NMR studies of Escherichia coli GAR transformylase in complex with beta-GAR and 10-formyl-5,8,10-trideazafolic acid.
Biochemistry, 38, 1999
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1OIY
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-26 | | Release date: | 2004-07-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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6HUG
 | | CryoEM structure of human full-length alpha1beta3gamma2L GABA(A)R in complex with picrotoxin and megabody Mb38. | | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit alpha-1, ... | | Authors: | Masiulis, S, Desai, R, Uchanski, T, Serna Martin, I, Laverty, D, Karia, D, Malinauskas, T, Jasenko, Z, Pardon, E, Kotecha, A, Steyaert, J, Miller, K.W, Aricescu, A.R. | | Deposit date: | 2018-10-08 | | Release date: | 2019-01-02 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | GABAAreceptor signalling mechanisms revealed by structural pharmacology.
Nature, 565, 2019
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6HUO
 | | CryoEM structure of human full-length heteromeric alpha1beta3gamma2L GABA(A)R in complex with alprazolam (Xanax), GABA and megabody Mb38. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine, GAMMA-AMINO-BUTANOIC ACID, ... | | Authors: | Masiulis, S, Desai, R, Uchanski, T, Serna Martin, I, Laverty, D, Karia, D, Malinauskas, T, Jasenko, Z, Pardon, E, Kotecha, A, Steyaert, J, Miller, K.W, Aricescu, A.R. | | Deposit date: | 2018-10-09 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | GABAAreceptor signalling mechanisms revealed by structural pharmacology.
Nature, 565, 2019
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6RQF
 | | 3.6 Angstrom cryo-EM structure of the dimeric cytochrome b6f complex from Spinacia oleracea with natively bound thylakoid lipids and plastoquinone molecules | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Malone, L.A, Qian, P, Mayneord, G.E, Hitchcock, A, Farmer, D, Thompson, R, Swainsbury, D.J.K, Ranson, N, Hunter, C.N, Johnson, M.P. | | Deposit date: | 2019-05-15 | | Release date: | 2019-11-13 | | Last modified: | 2019-12-04 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Cryo-EM structure of the spinach cytochrome b6f complex at 3.6 angstrom resolution.
Nature, 575, 2019
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7QUX
 | | Crystal structure of P7C8 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2022-01-19 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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1OI9
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-10 | | Release date: | 2004-07-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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1H25
 | | CDK2/Cyclin A in complex with an 11-residue recruitment peptide from retinoblastoma-associated protein | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, RETINOBLASTOMA-ASSOCIATED PROTEIN | | Authors: | Tews, I, Cheng, K.Y, Lowe, E.D, Noble, M.E.M, Brown, N.R, Gul, S, Gamblin, S, Johnson, L.N. | | Deposit date: | 2002-07-31 | | Release date: | 2003-02-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Specificity Determinants of Recruitment Peptides Bound to Phospho-Cdk2/Cyclin A
Biochemistry, 41, 2002
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227L
 | | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | | Descriptor: | BENZENE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | | Deposit date: | 1997-06-25 | | Release date: | 1998-03-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions.
J.Mol.Biol., 277, 1998
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4ER7
 | | Crystal Structure of human DOT1L in complex with inhibitor SGC0947 | | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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5WDD
 | | Crystal structure of chicken BOK | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2-related ovarian killer protein | | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-07-04 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Embryogenesis and Adult Life in the Absence of Intrinsic Apoptosis Effectors BAX, BAK, and BOK.
Cell, 173, 2018
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4XD6
 | | Phosphotriesterase Variant E2a | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-E2, ... | | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | | Deposit date: | 2014-12-19 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The role of protein dynamics in the evolution of new enzyme function.
Nat.Chem.Biol., 12, 2016
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1UM4
 | | Catalytic Antibody 21H3 with hapten | | Descriptor: | (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE, Antibody 21H3 H chain, Antibody 21H3 L chain | | Authors: | Beuscher IV, A.E, Reuter, J, Olson, A.J, Romesberg, F.E, Schultz, P.G, Wirsching, P, Janda, K.D, Lerner, R.A, Stevens, R.C. | | Deposit date: | 2003-09-23 | | Release date: | 2004-10-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Studies of an Efficient Catalytic Antibody Operating by Ping-Pong and Induced Fit Mechanisms
To be Published
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2YPW
 | | Atomic model for the N-terminus of TraO fitted in the full-length structure of the bacterial pKM101 type IV secretion system core complex | | Descriptor: | TRAO | | Authors: | Rivera-Calzada, A, Fronzes, R, Savva, C.G, Chandran, V, Lian, P.W, Laeremans, T, Pardon, E, Steyaert, J, Remaut, H, Waksman, G, Orlova, E.V. | | Deposit date: | 2012-11-02 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (12.4 Å) | | Cite: | Structure of a Bacterial Type Iv Secretion Core Complex at Subnanometre Resolution.
Embo J., 32, 2013
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5MGC
 | | STRUCTURE OF E298Q-BETA-GALACTOSIDASE FROM ASPERGILLUS NIGER IN COMPLEX WITH 4-Galactosyl-lactose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Probable beta-galactosidase A, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rico-Diaz, A, Ramirez-Escudero, M, Vizoso Vazquez, A, Cerdan, M.E, Becerra, M, Sanz-Aparicio, J. | | Deposit date: | 2016-11-21 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural features of Aspergillus niger beta-galactosidase define its activity against glycoside linkages.
FEBS J., 284, 2017
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6U9N
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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1OIU
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-26 | | Release date: | 2004-07-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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5CC1
 | | S425G Glucocorticoid receptor DNA binding domain - (+)GRE complex | | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*GP*AP*GP*TP*GP*TP*TP*CP*TP*G)-3'), DNA (5'-D(*TP*CP*AP*GP*AP*AP*CP*AP*CP*TP*CP*TP*GP*TP*TP*CP*TP*G)-3'), Glucocorticoid receptor, ... | | Authors: | Hudson, W.H, Weikum, E.A, Ortlund, E.A. | | Deposit date: | 2015-07-01 | | Release date: | 2015-12-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | Distal substitutions drive divergent DNA specificity among paralogous transcription factors through subdivision of conformational space.
Proc.Natl.Acad.Sci.USA, 113, 2016
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3ZDC
 | | Structure of E. coli ExoIX in complex with the palindromic 5ov4 DNA oligonucleotide, potassium and calcium | | Descriptor: | 5OV4 DNA, 5'-D(*AP*AP*AP*AP*GP*CP*GP*TP*AP*CP*GP*CP)-3', ACETATE ION, ... | | Authors: | Hemsworth, G.R, Anstey-Gilbert, C.S, Flemming, C.S, Hodskinson, M.R.G, Zhang, J, Sedelnikova, S.E, Stillman, T.J, Sayers, J.R, Artymiuk, P.J. | | Deposit date: | 2012-11-26 | | Release date: | 2013-07-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | The Structure of E. Coli Exoix - Implications for DNA Binding and Catalysis in Flap Endonucleases
Nucleic Acids Res., 41, 2013
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6HIS
 | | Mouse serotonin 5-HT3 receptor, tropisetron-bound, T conformation | | Descriptor: | (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-hydroxytryptamine receptor 3A, ... | | Authors: | Polovinkin, L, Neumann, E, Schoehn, G, Nury, H. | | Deposit date: | 2018-08-30 | | Release date: | 2018-11-07 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Conformational transitions of the serotonin 5-HT3receptor.
Nature, 563, 2018
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229L
 | | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, GUANIDINE, ... | | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | | Deposit date: | 1997-06-26 | | Release date: | 1998-03-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions.
J.Mol.Biol., 277, 1998
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