3IJJ
 
 | | Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer) | | Descriptor: | (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid, (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one, 3-(4-HYDROXY-PHENYL)PYRUVIC ACID, ... | | Authors: | Crichlow, G.V, Cho, Y, Lolis, E.J. | | Deposit date: | 2009-08-04 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Allosteric inhibition of macrophage migration inhibitory factor revealed by ibudilast.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4S0T
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4A9N
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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3IJG
 | | Macrophage Migration Inhibitory Factor (MIF) Bound to the (R)-Stereoisomer of AV1013 | | Descriptor: | (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one, CHLORIDE ION, Macrophage migration inhibitory factor | | Authors: | Crichlow, G.V, Cho, Y, Lolis, E.J. | | Deposit date: | 2009-08-04 | | Release date: | 2010-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Allosteric inhibition of macrophage migration inhibitory factor revealed by ibudilast.
Proc.Natl.Acad.Sci.USA, 107, 2010
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1MDU
 | | Crystal structure of the chicken actin trimer complexed with human gelsolin segment 1 (GS-1) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Dawson, J.F, Sablin, E.P, Spudich, J.A, Fletterick, R.J. | | Deposit date: | 2002-08-07 | | Release date: | 2003-01-07 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of an F-actin trimer disrupted by gelsolin and implications for the mechanism of severing
J.Biol.Chem., 278, 2003
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2ZVV
 | | Crystal structure of Proliferating cellular nuclear antigen 1 and Short peptide from human P21 | | Descriptor: | Cyclin-dependent kinase inhibitor 1, Proliferating cellular nuclear antigen 1, SULFATE ION | | Authors: | Strzalka, W, Oyama, T, Tori, K, Morikawa, K. | | Deposit date: | 2008-11-21 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of the Arabidopsis thaliana proliferating cell nuclear antigen 1 and 2 proteins complexed with the human p21 C-terminal segment
Protein Sci., 18, 2009
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2QWH
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3UE1
 | | Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1 | | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 1a | | Authors: | Han, S. | | Deposit date: | 2011-10-28 | | Release date: | 2011-12-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics
J.Am.Chem.Soc., 133, 2011
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2GA4
 | | Stx2 with adenine | | Descriptor: | 1,2-ETHANEDIOL, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ADENINE, ... | | Authors: | Fraser, M.E. | | Deposit date: | 2006-03-07 | | Release date: | 2006-07-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Binding of adenine to Stx2, the protein toxin from Escherichia coli O157:H7.
Acta Crystallogr.,Sect.F, 62, 2006
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4B6Q
 | | Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2R)-2-(benzothiophen-5-yl)methyl-3-dehydroquinic acid | | Descriptor: | (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Lence, E, Tizon, L, Peon, A, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2012-08-14 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids.
ACS Chem. Biol., 8, 2013
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6MSL
 | | Integrin AlphaVBeta3 ectodomain bound to EETI-II 2.5D | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cystine Knot Protein 2.5D, ... | | Authors: | van Agthoven, J.F, Arnaout, M.A. | | Deposit date: | 2018-10-16 | | Release date: | 2019-10-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.104 Å) | | Cite: | Structural Basis of the Differential Binding of Engineered Knottins to Integrins alpha V beta 3 and alpha 5 beta 1.
Structure, 27, 2019
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1I2H
 | | CRYSTAL STRUCTURE ANALYSIS OF PSD-ZIP45(HOMER1C/VESL-1L)CONSERVED HOMER 1 DOMAIN | | Descriptor: | PSD-ZIP45(HOMER-1C/VESL-1L) | | Authors: | Irie, K, Nakatsu, T, Mitsuoka, K, Fujiyoshi, Y, Kato, H. | | Deposit date: | 2001-02-09 | | Release date: | 2002-05-29 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Homer 1 Family Conserved Region Reveals the Interaction Between the EVH1 Domain and
Own Proline-rich Motif
J.Mol.Biol., 318, 2002
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3SQG
 | | Crystal structure of a methyl-coenzyme M reductase purified from Black Sea mats | | Descriptor: | (17[2]S)-17[2]-methylthio-coenzyme F43, 1-THIOETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Shima, S, Krueger, M, Weinert, T, Demmer, U, Thauer, R.K, Ermler, U. | | Deposit date: | 2011-07-05 | | Release date: | 2011-11-30 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a methyl-coenzyme M reductase from Black Sea mats that oxidize methane anaerobically.
Nature, 481, 2011
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2OEN
 | | Structural mechanism for the fine-tuning of CcpA function by the small molecule effectors glucose-6-phosphate and fructose-1,6-bisphosphate | | Descriptor: | Catabolite control protein, Phosphocarrier protein HPr | | Authors: | Schumacher, M.A, Seidel, G, Hillen, W, Brennan, R.G. | | Deposit date: | 2006-12-30 | | Release date: | 2007-05-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Structural Mechanism for the Fine-tuning of CcpA Function by The Small Molecule Effectors Glucose 6-Phosphate and Fructose 1,6-Bisphosphate.
J.Mol.Biol., 368, 2007
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3QLX
 | | Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A) | | Descriptor: | 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.239 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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5RX1
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2466069494 | | Descriptor: | 1-[(1R)-1-(2-fluorophenyl)ethyl]piperazine, 1-[(1S)-1-(2-fluorophenyl)ethyl]piperazine, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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4RER
 | | Crystal structure of the phosphorylated human alpha1 beta2 gamma1 holo-AMPK complex bound to AMP and cyclodextrin | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-2, ... | | Authors: | Zhou, X.E, Ke, J, Li, X, Wang, L, Gu, X, de Waal, P.W, Tan, M.H.E, Wang, D, Wu, D, Xu, H.E, Melcher, K. | | Deposit date: | 2014-09-23 | | Release date: | 2014-12-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (4.047 Å) | | Cite: | Structural basis of AMPK regulation by adenine nucleotides and glycogen.
Cell Res., 25, 2015
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1EL4
 | | STRUCTURE OF THE CALCIUM-REGULATED PHOTOPROTEIN OBELIN DETERMINED BY SULFUR SAS | | Descriptor: | C2-HYDROXY-COELENTERAZINE, CHLORIDE ION, OBELIN | | Authors: | Liu, Z.J, Vysotski, E.S, Rose, J, Lee, J, Wang, B.C. | | Deposit date: | 2000-03-13 | | Release date: | 2001-03-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure of the Ca2+-regulated photoprotein obelin at 1.7 A resolution determined directly from its sulfur substructure.
Protein Sci., 9, 2000
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3QLS
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A) | | Descriptor: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ... | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.733 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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1Q3Q
 | | Crystal structure of the chaperonin from Thermococcus strain KS-1 (two-point mutant complexed with AMP-PNP) | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Thermosome alpha subunit | | Authors: | Shomura, Y, Yoshida, T, Iizuka, R, Maruyama, T, Yohda, M, Miki, K. | | Deposit date: | 2003-07-31 | | Release date: | 2004-01-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the Group II Chaperonin from Thermococcus strain KS-1: Steric Hindrance by the Substituted Amino Acid, and Inter-subunit Rearrangement between Two Crystal Forms.
J.Mol.Biol., 335, 2004
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1ESX
 | | 1H, 15N AND 13C STRUCTURE OF THE HIV-1 REGULATORY PROTEIN VPR : COMPARISON WITH THE N-AND C-TERMINAL DOMAIN STRUCTURE, (1-51)VPR AND (52-96)VPR | | Descriptor: | VPR PROTEIN | | Authors: | Wecker, K, Morellet, N, Bouaziz, S, Roques, B. | | Deposit date: | 2000-04-11 | | Release date: | 2001-04-11 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | NMR structure of the HIV-1 regulatory protein Vpr in H2O/trifluoroethanol. Comparison with the Vpr N-terminal (1-51) and C-terminal (52-96) domains.
Eur.J.Biochem., 269, 2002
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4GUW
 | | Crystal structure of type 1 Ribosome inactivating protein from Momordica balsamina with lipopolysaccharide at 1.6 Angstrom resolution | | Descriptor: | (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Singh, A, Pandey, S, Kushwaha, G.S, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-08-30 | | Release date: | 2012-09-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of type 1 Ribosome inactivating protein from Momordica balsamina with lipopolysaccharide at 1.6 Angstrom resolution
To be published
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4GVD
 | | Crystal Structure of T-cell Lymphoma Invasion and Metastasis-1 PDZ in complex with Syndecan1 Peptide | | Descriptor: | 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID), CHLORIDE ION, SODIUM ION, ... | | Authors: | Liu, X, Shepherd, T.R, Murray, A.M, Xu, Z, Fuentes, E.J. | | Deposit date: | 2012-08-30 | | Release date: | 2013-03-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The structure of the Tiam1 PDZ domain/ phospho-syndecan1 complex reveals a ligand conformation that modulates protein dynamics.
Structure, 21, 2013
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2GJ6
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1DIL
 | | SIALIDASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH APANA AND EPANA INHIBITORS | | Descriptor: | (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, POTASSIUM ION, ... | | Authors: | Garman, E.F, Crennell, S.C, Vimr, E.R, Laver, W.G, Taylor, G.L. | | Deposit date: | 1996-04-23 | | Release date: | 1996-12-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structures of Salmonella typhimurium LT2 neuraminidase and its complexes with three inhibitors at high resolution.
J.Mol.Biol., 259, 1996
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