3PM3
 
 | | Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-11-16 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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5OPM
 | | Crystal structure of D52N/R238W cN-II mutant bound to dATP and free phosphate | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Cytosolic purine 5'-nucleotidase, GLYCEROL, ... | | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | | Deposit date: | 2017-08-10 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation.
Leukemia, 32, 2018
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1CQ5
 | | NMR STRUCTURE OF SRP RNA DOMAIN IV | | Descriptor: | SRP RNA DOMAIN IV | | Authors: | Schmitz, U, James, T.L, Behrens, S, Freymann, D.M, Lukavsky, P, Walter, P. | | Deposit date: | 1999-08-05 | | Release date: | 1999-08-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of the phylogenetically most conserved domain of SRP RNA.
RNA, 5, 1999
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2V6L
 | | Molecular Model of a Type III Secretion System Needle | | Descriptor: | MXIH | | Authors: | Deane, J.E, Roversi, P, Cordes, F.S, Johnson, S, Kenjale, R, Daniell, S, Booy, F, Picking, W.L, Picking, W.D, Blocker, A.J, Lea, S.M. | | Deposit date: | 2007-07-19 | | Release date: | 2007-07-31 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (16 Å) | | Cite: | Molecular model of a type III secretion system needle: Implications for host-cell sensing.
Proc. Natl. Acad. Sci. U.S.A., 103, 2006
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1NOJ
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8DI7
 | | CMY-2 | | Descriptor: | Beta-lactamase, SULFATE ION | | Authors: | Ahmadvand, P, Call, D.R. | | Deposit date: | 2022-06-28 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural characterization of CMY-2 and its interactions with ampicillin and the cephalosporins - ceftiofur, DFC, DFC-dimer, DFC-cysteine, and nitrocefin
To Be Published
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3Q00
 | | Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-12-15 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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1K9B
 | | Crystal structure of the bifunctional soybean Bowman-Birk inhibitor at 0.28 nm resolution. Structural peculiarities in a folded protein conformation | | Descriptor: | BOWMAN-BIRK TYPE PROTEINASE INHIBITOR | | Authors: | Voss, R.H, Ermler, U, Essen, L.O, Wenzl, G, Kim, Y.M, Flecker, P. | | Deposit date: | 2001-10-29 | | Release date: | 2001-11-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the bifunctional soybean Bowman-Birk inhibitor at 0.28-nm resolution. Structural peculiarities in a folded protein conformation.
Eur.J.Biochem., 242, 1996
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4N2F
 | | Crystal structure of Protein Arginine Deiminase 2 (D169A, 0 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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1KBU
 | | CRE RECOMBINASE BOUND TO A LOXP HOLLIDAY JUNCTION | | Descriptor: | CRE RECOMBINASE, LOXP | | Authors: | Martin, S.S, Pulido, E, Chu, V.C, Lechner, T, Baldwin, E.P. | | Deposit date: | 2001-11-06 | | Release date: | 2002-06-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Order of Strand Exchanges in Cre-LoxP Recombination and its Basis Suggested by the Crystal Structure of a
Cre-LoxP Holliday Junction Complex
J.Mol.Biol., 319, 2002
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5CYN
 | | JC Virus large T-antigen origin binding domain F258L mutant | | Descriptor: | 1,2-ETHANEDIOL, Large T antigen | | Authors: | Meinke, G, Bohm, A, Bullock, P.A. | | Deposit date: | 2015-07-30 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Based Analyses of the JC Virus T-Antigen F258L Mutant Provides Evidence for DNA Dependent Conformational Changes in the C-Termini of Polyomavirus Origin Binding Domains.
Plos Pathog., 12, 2016
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5K8S
 | | cAMP bound PfPKA-R (297-441) | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CAMP-dependent protein kinase regulatory subunit | | Authors: | Littler, D.R, Gilson, P.R, Crabb, B.S, Rossjohn, J.J. | | Deposit date: | 2016-05-31 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit.
J. Biol. Chem., 291, 2016
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3OM5
 | | Crystal structure of B. megaterium levansucrase mutant N252A | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... | | Authors: | Strube, C.P, Homann, A, Gamer, M, Jahn, D, Seibel, J, Heinz, D.W. | | Deposit date: | 2010-08-26 | | Release date: | 2011-03-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Polysaccharide Synthesis of the Levansucrase SacB from Bacillus megaterium Is Controlled by Distinct Surface Motifs.
J.Biol.Chem., 286, 2011
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2CMB
 | | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | | Descriptor: | N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE, TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1, octyl beta-D-glucopyranoside | | Authors: | Ala, P.J, Gonneville, L, Hillman, M.C, Becker-Pasha, M, Wei, M, Reid, B.G, Klabe, R, Yue, E.W, Wayland, B, Douty, B, Combs, A.P, Polam, P, Wasserman, Z, Bower, M, Burn, T.C, Hollis, G.F, Wynn, R. | | Deposit date: | 2006-05-04 | | Release date: | 2006-08-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis for Inhibition of Protein-Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics.
J.Biol.Chem., 281, 2006
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3KRC
 | | Mint heterotetrameric geranyl pyrophosphate synthase in complex with IPP | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Geranyl diphosphate synthase large subunit, ... | | Authors: | Chang, T.-H, Hsieh, F.-L, Ko, T.-P, Wang, A.H.-J. | | Deposit date: | 2009-11-18 | | Release date: | 2010-02-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of a heterotetrameric geranyl pyrophosphate synthase from mint (Mentha piperita) reveals intersubunit regulation
Plant Cell, 22, 2010
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4N2G
 | | Crystal structure of Protein Arginine Deiminase 2 (D169A, 10 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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5KAO
 | | Crystal structure of wild type HIV-1 protease in complex with GRL-10413 | | Descriptor: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease | | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-06-01 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Antimicrob.Agents Chemother., 60, 2016
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2O7E
 | | Tyrosine ammonia-lyase from Rhodobacter sphaeroides (His89Phe variant), bound to 2-aminoindan-2-phosphonic acid | | Descriptor: | (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID, Putative histidine ammonia-lyase | | Authors: | Louie, G.V, Bowman, M.E, Moffitt, M.C, Baiga, T.J, Moore, B.S, Noel, J.P. | | Deposit date: | 2006-12-11 | | Release date: | 2007-01-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural determinants and modulation of substrate specificity in phenylalanine-tyrosine ammonia-lyases.
Chem.Biol., 13, 2006
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3KRP
 | | Mint heterotetrameric geranyl pyrophosphate synthase in complex with magnesium and GPP | | Descriptor: | 1,2-ETHANEDIOL, GERANYL DIPHOSPHATE, Geranyl diphosphate synthase large subunit, ... | | Authors: | Chang, T.-H, Hsieh, F.-L, Ko, T.-P, Wang, A.H.-J. | | Deposit date: | 2009-11-19 | | Release date: | 2010-02-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structure of a heterotetrameric geranyl pyrophosphate synthase from mint (Mentha piperita) reveals intersubunit regulation
Plant Cell, 22, 2010
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8FDU
 | | Engineered human dynein motor domain in the microtubule-unbound state with LIS1 complex in the buffer containing ATP-Vi (local refined on AAA3-AAA5 and LIS1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cytoplasmic dynein 1 heavy chain 1,Serine--tRNA ligase, Platelet-activating factor acetylhydrolase IB subunit beta,Platelet-activating factor acetylhydrolase IB subunit beta,human LIS1 protein with a SNAP tag | | Authors: | Ton, W, Wang, Y, Chai, P. | | Deposit date: | 2022-12-04 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Microtubule-binding-induced allostery triggers LIS1 dissociation from dynein prior to cargo transport.
Nat.Struct.Mol.Biol., 30, 2023
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5ONG
 | | X-Ray crystal structure of a nucleosome core particle with its DNA site-specifically crosslinked to the histone octamer | | Descriptor: | CHLORIDE ION, DNA (147-MER), Histone H2A, ... | | Authors: | Frouws, T.D, Barth, P.D, Richmond, T.J. | | Deposit date: | 2017-08-03 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | Site-Specific Disulfide Crosslinked Nucleosomes with Enhanced Stability.
J. Mol. Biol., 430, 2018
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5OOR
 | | Structure of CHK1 10-pt. mutant complex with staurosporine | | Descriptor: | CHLORIDE ION, STAUROSPORINE, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-08 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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1JB7
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8FCY
 | | Engineered human dynein motor domain in microtubule-bound state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 1 heavy chain 1,Serine--tRNA ligase | | Authors: | Ton, W, Wang, Y, Chai, P. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Microtubule-binding-induced allostery triggers LIS1 dissociation from dynein prior to cargo transport.
Nat.Struct.Mol.Biol., 30, 2023
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3PLB
 | | Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-11-15 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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