5CCR
 
 | | Human Cyclophilin D Complexed with Inhibitor | | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, POTASSIUM ION, ... | | Authors: | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | | Deposit date: | 2015-07-02 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Human Cyclophilin D Complexed with Inhibitor
To Be Published
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6NLK
 | | 1.85 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 13) | | Descriptor: | 4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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5HCT
 | | Endothiapepsin in complex with biacylhydrazone | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-01-04 | | Release date: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5HD5
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2FCV
 | | SyrB2 with Fe(II), bromide, and alpha-ketoglutarate | | Descriptor: | ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE, 2-OXOGLUTARIC ACID, BROMIDE ION, ... | | Authors: | Blasiak, L.C, Drennan, C.L. | | Deposit date: | 2005-12-12 | | Release date: | 2006-03-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the non-haem iron halogenase SyrB2 in syringomycin biosynthesis.
Nature, 440, 2006
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5BWD
 | | Benzylsuccinate alpha-gamma bound to fumarate | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FUMARIC ACID, TETRAETHYLENE GLYCOL, ... | | Authors: | Funk, M.A, Drennan, C.L. | | Deposit date: | 2015-06-07 | | Release date: | 2015-08-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Substrate-bound Structures of Benzylsuccinate Synthase Reveal How Toluene Is Activated in Anaerobic Hydrocarbon Degradation.
J.Biol.Chem., 290, 2015
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5E7P
 | | Crystal Structure of MSMEG_0858 (Uniprot A0QQS4), a AAA ATPase. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division control protein Cdc48, GLYCEROL, ... | | Authors: | Unciulac-Carp, M, Smith, P, Shuman, S. | | Deposit date: | 2015-10-12 | | Release date: | 2016-08-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.507 Å) | | Cite: | Crystal Structure and Biochemical Characterization of a Mycobacterium smegmatis AAA-Type Nucleoside Triphosphatase Phosphohydrolase (Msm0858).
J.Bacteriol., 198, 2016
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2FCT
 | | SyrB2 with Fe(II), chloride, and alpha-ketoglutarate | | Descriptor: | ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE, 2-OXOGLUTARIC ACID, CHLORIDE ION, ... | | Authors: | Blasiak, L.C, Drennan, C.L. | | Deposit date: | 2005-12-12 | | Release date: | 2006-03-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the non-haem iron halogenase SyrB2 in syringomycin biosynthesis.
Nature, 440, 2006
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3PXS
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1W25
 | | Response regulator PleD in complex with c-diGMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), MAGNESIUM ION, STALKED-CELL DIFFERENTIATION CONTROLLING PROTEIN, ... | | Authors: | Chan, C, Schirmer, T, Jenal, U. | | Deposit date: | 2004-06-28 | | Release date: | 2004-11-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Basis of Activity and Allosteric Control of Diguanylate Cyclase
Proc.Natl.Acad.Sci.USA, 101, 2004
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3KPE
 | | Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV | | Descriptor: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol, Fusion glycoprotein F0, TETRAETHYLENE GLYCOL | | Authors: | Roymans, D, De Bondt, H, Arnoult, E, Cummings, M.D, Van Vlijmen, H, Andries, K. | | Deposit date: | 2009-11-16 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3Q4T
 | | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dorsomorphin | | Descriptor: | 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-2A, ... | | Authors: | Chaikuad, A, Alfano, I, Mahajan, P, Cooper, C.D.O, Sanvitale, C, Vollmar, M, Krojer, T, Muniz, J.R.C, Raynor, J, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Small Molecules Dorsomorphin and LDN-193189 Inhibit Myostatin/GDF8 Signaling and Promote Functional Myoblast Differentiation.
J.Biol.Chem., 290, 2015
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3PUW
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1W29
 | | Lumazine Synthase from Mycobacterium tuberculosis bound to 3-(1,3,7- trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE, 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE, ... | | Authors: | Morgunova, E, Meining, W, Illarionov, B, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2004-07-01 | | Release date: | 2005-03-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Lumazine Synthase from Mycobacterium Tuberculosis as a Target for Rational Drug Design: Binding Mode of a New Class of Purinetrione Inhibitors(,)
Biochemistry, 44, 2005
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3KQL
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3L4M
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3LHO
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3LG1
 | | Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase reduced by sodium borohydride (in complex with sulfite) | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, CALCIUM ION, Eight-heme nitrite reductase, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Boyko, K.M, Filimonenkov, A.A, Dorovatovsky, P.V, Tikhonova, T.V, Popov, V.O. | | Deposit date: | 2010-01-19 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Covalent modifications of the catalytic tyrosine in octahaem cytochrome c nitrite reductase and their effect on the enzyme activity.
Acta Crystallogr.,Sect.D, 68, 2012
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3L6A
 | | Crystal structure of the C-terminal region of Human p97 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, Eukaryotic translation initiation factor 4 gamma 2, ... | | Authors: | Fan, S. | | Deposit date: | 2009-12-23 | | Release date: | 2010-04-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the C-terminal region of human p97/DAP5.
Proteins, 78, 2010
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2QMI
 | | Structure of the octameric penicillin-binding protein homologue from Pyrococcus abyssi | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, LUTETIUM (III) ION, Pbp related beta-lactamase | | Authors: | Delfosse, V, Girard, E, Moulinier, L, Schultz, P, Mayer, C. | | Deposit date: | 2007-07-16 | | Release date: | 2008-07-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the archaeal pab87 peptidase reveals a novel self-compartmentalizing protease family
Plos One, 4, 2009
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1M0L
 | | BACTERIORHODOPSIN/LIPID COMPLEX AT 1.47 A RESOLUTION | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, 2,10,23-TRIMETHYL-TETRACOSANE, BACTERIORHODOPSIN, ... | | Authors: | Lanyi, J.K. | | Deposit date: | 2002-06-13 | | Release date: | 2002-09-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystallographic structure of the K intermediate of bacteriorhodopsin: conservation of free energy after photoisomerization of the retinal.
J.Mol.Biol., 321, 2002
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2QJC
 | | Crystal structure of a putative diadenosine tetraphosphatase | | Descriptor: | Diadenosine tetraphosphatase, putative, MANGANESE (II) ION, ... | | Authors: | Sugadev, R, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-07-06 | | Release date: | 2007-07-24 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural genomics of protein phosphatases.
J.Struct.Funct.Genom., 8, 2007
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4K3P
 | | E. coli sliding clamp in complex with AcQLALF | | Descriptor: | (ACE)QLALF, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-04-11 | | Release date: | 2013-05-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural and Thermodynamic Dissection of Linear Motif Recognition by the E. coli Sliding Clamp
J.Med.Chem., 56, 2013
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4C6Y
 | | Ancestral PNCA (last common ancestors of Gram-positive and Gram- negative bacteria) beta-lactamase class A | | Descriptor: | ACETATE ION, BETA-LACTAMASE, CHLORIDE ION, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2013-09-19 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Phenotypic Comparisons of Consensus Variants Versus Laboratory Resurrections of Precambrian Proteins.
Proteins, 82, 2014
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4OG4
 | | Human menin with bound inhibitor MIV-3S | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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