7P2W
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![BU of 7p2w by Molmil](/molmil-images/mine/7p2w) | E.coli GyrB24 with inhibitor LMD92 (EBL2682) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7P2M
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![BU of 7p2m by Molmil](/molmil-images/mine/7p2m) | E.coli GyrB24 with inhibitor LMD43 (EBL2560) | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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1BDC
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![BU of 1bdc by Molmil](/molmil-images/mine/1bdc) | STAPHYLOCOCCUS AUREUS PROTEIN A, IMMUNOGLOBULIN-BINDING B DOMAIN, NMR, 10 STRUCTURES | Descriptor: | STAPHYLOCOCCUS AUREUS PROTEIN A | Authors: | Gouda, H, Torigoe, H, Saito, A, Sato, M, Arata, Y, Shimada, I. | Deposit date: | 1996-06-28 | Release date: | 1997-01-11 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Three-dimensional solution structure of the B domain of staphylococcal protein A: comparisons of the solution and crystal structures. Biochemistry, 31, 1992
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7P2N
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![BU of 7p2n by Molmil](/molmil-images/mine/7p2n) | E.coli GyrB24 with inhibitor LSJ38 (EBL2684) | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens. Acs Omega, 8, 2023
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6RNY
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![BU of 6rny by Molmil](/molmil-images/mine/6rny) | PFV intasome - nucleosome strand transfer complex | Descriptor: | DNA (108-MER), DNA (128-MER), DNA (33-MER), ... | Authors: | Pye, V.E, Renault, L, Maskell, D.P, Cherepanov, P, Costa, A. | Deposit date: | 2019-05-09 | Release date: | 2019-09-25 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Retroviral integration into nucleosomes through DNA looping and sliding along the histone octamer. Nat Commun, 10, 2019
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5YBF
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![BU of 5ybf by Molmil](/molmil-images/mine/5ybf) | Crystal structure of the GluA2o LBD in complex with glutamate and HBT1 | Descriptor: | 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, ACETATE ION, GLUTAMIC ACID, ... | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | Deposit date: | 2017-09-04 | Release date: | 2018-01-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | HBT1, a Novel AMPA Receptor Potentiator with Lower Agonistic Effect, Avoided Bell-Shaped Response in In Vitro BDNF Production. J. Pharmacol. Exp. Ther., 364, 2018
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7P73
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![BU of 7p73 by Molmil](/molmil-images/mine/7p73) | The PDZ domain of SYNJ2BP complexed with the PDZ-binding motif of HTLV1-TAX1 | Descriptor: | CALCIUM ION, GLYCEROL, Protein Tax-1, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2021-07-19 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun, 13, 2022
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7P74
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![BU of 7p74 by Molmil](/molmil-images/mine/7p74) | The PDZ domain of SYNJ2BP complexed with the phosphorylated PDZ-binding motif of RSK1 | Descriptor: | CALCIUM ION, GLYCEROL, Ribosomal protein S6 kinase alpha-1, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2021-07-19 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun, 13, 2022
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7P70
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![BU of 7p70 by Molmil](/molmil-images/mine/7p70) | The PDZ-domain of SNTB1 complexed with the PDZ-binding motif of HPV35-E6 | Descriptor: | Beta-1-syntrophin,Annexin A2, CALCIUM ION, GLYCEROL, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2021-07-19 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun, 13, 2022
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7P71
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![BU of 7p71 by Molmil](/molmil-images/mine/7p71) | The PDZ domain of MAGI1_2 complexed with the PDZ-binding motif of HPV35-E6 | Descriptor: | CALCIUM ION, CITRIC ACID, GLYCEROL, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2021-07-19 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun, 13, 2022
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7P72
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![BU of 7p72 by Molmil](/molmil-images/mine/7p72) | The PDZ domain of SNX27 complexed with the PDZ-binding motif of MERS-E | Descriptor: | CALCIUM ION, Envelope small membrane protein, GLYCEROL, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2021-07-19 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun, 13, 2022
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4B68
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![BU of 4b68 by Molmil](/molmil-images/mine/4b68) | A. fumigatus ornithine hydroxylase (SidA), re-oxidised state bound to NADP and Arg | Descriptor: | ARGININE, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Franceschini, S, Fedkenheuer, M, Vogelaar, N.J, Robinson, H.H, Sobrado, P, Mattevi, A. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structural Insight Into the Mechanism of Oxygen Activation and Substrate Selectivity of Flavin-Dependent N-Hydroxylating Monooxygenases. Biochemistry, 51, 2012
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1PFP
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![BU of 1pfp by Molmil](/molmil-images/mine/1pfp) | CATHELIN-LIKE MOTIF OF PROTEGRIN-3 | Descriptor: | Protegrin 3 | Authors: | Strub, M.-P, Hoh, F, Sanchez, J.-F, Strub, J.M, Bock, A, Aumelas, A, Dumas, C. | Deposit date: | 2003-05-27 | Release date: | 2003-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Selenomethionine and Selenocysteine Double Labeling Strategy for Crystallographic Phasing Structure, 11, 2003
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7Z4S
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![BU of 7z4s by Molmil](/molmil-images/mine/7z4s) | Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A. | Deposit date: | 2022-03-04 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease. Nat.Chem., 15, 2023
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5LSG
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![BU of 5lsg by Molmil](/molmil-images/mine/5lsg) | PPARgamma complex with the betulinic acid | Descriptor: | Betulinic Acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Capelli, D, Loiodice, F, Laghezza, A, Calleri, E, Paiardini, A. | Deposit date: | 2016-08-26 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Betulinic acid is a PPAR gamma antagonist that improves glucose uptake, promotes osteogenesis and inhibits adipogenesis. Sci Rep, 7, 2017
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6EON
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![BU of 6eon by Molmil](/molmil-images/mine/6eon) | Galactanase BT0290 | Descriptor: | Beta-galactosidase, CALCIUM ION, alpha-D-galactopyranose | Authors: | Basle, A, Munoz, J, Gilbert, H. | Deposit date: | 2017-10-10 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A surface endogalactanase in Bacteroides thetaiotaomicron confers keystone status for arabinogalactan degradation. Nat Microbiol, 3, 2018
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5IOX
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![BU of 5iox by Molmil](/molmil-images/mine/5iox) | Xanthomonas campestris Peroxiredoxin Q - Structure LUss | Descriptor: | Bacterioferritin comigratory protein | Authors: | Perkins, A, Parsonage, D, Nelson, K.J, Poole, L.B, Karplus, A. | Deposit date: | 2016-03-09 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Peroxiredoxin Catalysis at Atomic Resolution. Structure, 24, 2016
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1AZ8
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![BU of 1az8 by Molmil](/molmil-images/mine/1az8) | BOVINE TRYPSIN COMPLEXED TO BIS-PHENYLAMIDINE INHIBITOR | Descriptor: | +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE, TRYPSIN | Authors: | Alexander, R, Smallwood, A. | Deposit date: | 1997-11-26 | Release date: | 1999-01-13 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Unexpected Binding Mode of a Bis-Phenylamidine Factor Xa Inhibitor Complexed to Bovine Trypsin To be Published
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3IP5
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![BU of 3ip5 by Molmil](/molmil-images/mine/3ip5) | Structure of Atu2422-GABA receptor in complex with alanine | Descriptor: | ABC transporter, substrate binding protein (Amino acid), ALANINE, ... | Authors: | Morera, S, Planamente, S, Vigouroux, A. | Deposit date: | 2009-08-17 | Release date: | 2010-07-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A conserved mechanism of GABA binding and antagonism is revealed by structure-function analysis of the periplasmic binding protein Atu2422 in Agrobacterium tumefaciens. J.Biol.Chem., 285, 2010
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3IP7
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![BU of 3ip7 by Molmil](/molmil-images/mine/3ip7) | Structure of Atu2422-GABA receptor in complex with valine | Descriptor: | ABC transporter, substrate binding protein (Amino acid), CALCIUM ION, ... | Authors: | Morera, S, Planamente, S, Vigouroux, A. | Deposit date: | 2009-08-17 | Release date: | 2010-07-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A conserved mechanism of GABA binding and antagonism is revealed by structure-function analysis of the periplasmic binding protein Atu2422 in Agrobacterium tumefaciens. J.Biol.Chem., 285, 2010
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5LC7
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![BU of 5lc7 by Molmil](/molmil-images/mine/5lc7) | |
3D1K
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![BU of 3d1k by Molmil](/molmil-images/mine/3d1k) | R/T intermediate quaternary structure of an antarctic fish hemoglobin in an alpha(CO)-beta(pentacoordinate) state | Descriptor: | ACETYL GROUP, CARBON MONOXIDE, Hemoglobin subunit alpha-1, ... | Authors: | Vitagliano, L, Vergara, A, Bonomi, G, Merlino, A, Mazzarella, L. | Deposit date: | 2008-05-06 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Spectroscopic and crystallographic characterization of a tetrameric hemoglobin oxidation reveals structural features of the functional intermediate relaxed/tense state. J.Am.Chem.Soc., 130, 2008
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5LCE
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![BU of 5lce by Molmil](/molmil-images/mine/5lce) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-06-21 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5LJI
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![BU of 5lji by Molmil](/molmil-images/mine/5lji) | Streptococcus pneumonia TIGR4 flavodoxin: structural and biophysical characterization of a novel drug target | Descriptor: | CALCIUM ION, FLAVIN MONONUCLEOTIDE, Flavodoxin | Authors: | Rodriguez-Cardenas, A, Rojas, A.L, Velazquez-Campoy, A, Hurtado-Guerrero, R, Sancho, J. | Deposit date: | 2016-07-18 | Release date: | 2016-08-31 | Last modified: | 2016-09-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Streptococcus pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of a Novel Drug Target. Plos One, 11, 2016
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3IKO
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![BU of 3iko by Molmil](/molmil-images/mine/3iko) | Crystal structure of the heterotrimeric Sec13-Nup145C-Nup84 nucleoporin complex | Descriptor: | Nucleoporin NUP145C, Nucleoporin NUP84, Protein transport protein SEC13 | Authors: | Nagy, V, Hsia, K.-C, Debler, E.W, Davenport, A, Blobel, G, Hoelz, A. | Deposit date: | 2009-08-06 | Release date: | 2009-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of a trimeric nucleoporin complex reveals alternate oligomerization states. Proc.Natl.Acad.Sci.USA, 106, 2009
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