6PWD
 
 | | Ewingella americana HopBF1 kinase | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Type III effector HopBF1 | | Authors: | Tomchick, D.R, Tagliabracci, V.S, Park, B.C. | | Deposit date: | 2019-07-22 | | Release date: | 2019-09-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | A Bacterial Effector Mimics a Host HSP90 Client to Undermine Immunity.
Cell, 179, 2019
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6PWG
 | | Ewingella americana HopBF1 kinase bound to AMP-PNP | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Type III effector HopBF1 | | Authors: | Tomchick, D.R, Tagliabracci, V.S, Park, B.C. | | Deposit date: | 2019-07-23 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Bacterial Effector Mimics a Host HSP90 Client to Undermine Immunity.
Cell, 179, 2019
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1T3C
 | | Clostridium botulinum type E catalytic domain E212Q mutant | | Descriptor: | CHLORIDE ION, ZINC ION, neurotoxin type E | | Authors: | Agarwal, R, Eswaramoorthy, S, Kumaran, D, Binz, T, Swaminathan, S. | | Deposit date: | 2004-04-26 | | Release date: | 2004-06-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural analysis of botulinum neurotoxin type E catalytic domain and its mutant Glu212-->Gln reveals the pivotal role of the Glu212 carboxylate in the catalytic pathway
Biochemistry, 43, 2004
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5KN7
 | | Lipid A secondary acyltransferase LpxM from Acinetobacter baumannii | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, GLYCEROL, Lipid A biosynthesis lauroyl acyltransferase, ... | | Authors: | Dovala, D.L, Hu, Q, Metzger IV, L.E. | | Deposit date: | 2016-06-27 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5KNR
 | | E. coli HPRT in complexed with 9-[(N-phosphonoethyl-N-phosphonoethoxyethyl)-2-aminoethyl]-guanine | | Descriptor: | (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z. | | Deposit date: | 2016-06-28 | | Release date: | 2017-07-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.864 Å) | | Cite: | Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
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5KO2
 | | Mouse pgp 34 linker deleted mutant Hg derivative | | Descriptor: | MERCURY (II) ION, Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-06-29 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of the Multidrug Transporter P-glycoprotein Reveal Asymmetric ATP Binding and the Mechanism of Polyspecificity.
J. Biol. Chem., 292, 2017
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5KNX
 | | Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with {[(2-[(Hypoxanthin-9H-yl)methyl]propane-1,3-diyl)bis(oxy)]bis- (methylene)}diphosphonic Acid | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid | | Authors: | Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z, Guddat, L.W. | | Deposit date: | 2016-06-28 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
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6Q4B
 | | CDK2 in complex with FragLite13 | | Descriptor: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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5KOY
 | | Mouse pgp 34 linker deleted bound with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Multidrug resistance protein 1A | | Authors: | Xia, D, Esser, L, Zhou, F. | | Deposit date: | 2016-07-01 | | Release date: | 2016-12-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.85 Å) | | Cite: | Structures of the Multidrug Transporter P-glycoprotein Reveal Asymmetric ATP Binding and the Mechanism of Polyspecificity.
J. Biol. Chem., 292, 2017
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6WA2
 | | Crystal structure of EGFR(T790M/V948R) in complex with LN3753 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2020-03-24 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites.
J.Med.Chem., 65, 2022
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7ZYB
 | | BeKdgF with Ca | | Descriptor: | CALCIUM ION, Cupin, GLYCEROL | | Authors: | Fredslund, F, Teze, D, Welner, D.H. | | Deposit date: | 2022-05-24 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | BeKdgF with Ca
To Be Published
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7ZYC
 | | BeKdgF with Zn | | Descriptor: | Cupin, GLYCEROL, ZINC ION | | Authors: | Fredslund, F, Teze, D, Welner, D.H. | | Deposit date: | 2022-05-24 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | BeKdgF with Ca
To Be Published
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4IM0
 | | Structure of Tank-Binding Kinase 1 | | Descriptor: | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase TBK1 | | Authors: | Tu, D, Eck, M.J. | | Deposit date: | 2013-01-01 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4001 Å) | | Cite: | Structure and ubiquitination-dependent activation of TANK-binding kinase 1.
Cell Rep, 3, 2013
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1TCO
 | | TERNARY COMPLEX OF A CALCINEURIN A FRAGMENT, CALCINEURIN B, FKBP12 AND THE IMMUNOSUPPRESSANT DRUG FK506 (TACROLIMUS) | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CALCIUM ION, FE (III) ION, ... | | Authors: | Griffith, J.P, Kim, J.L, Kim, E.E, Sintchak, M.D, Thomson, J.A, Fitzgibbon, M.J, Fleming, M.A, Caron, P.R, Hsiao, K, Navia, M.A. | | Deposit date: | 1996-08-21 | | Release date: | 1997-02-12 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structure of calcineurin inhibited by the immunophilin-immunosuppressant FKBP12-FK506 complex.
Cell(Cambridge,Mass.), 82, 1995
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5KRS
 | | HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid | | Descriptor: | 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase | | Authors: | Patel, D, Bauman, J.D, Arnold, E. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-28 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
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1TLD
 | | CRYSTAL STRUCTURE OF BOVINE BETA-TRYPSIN AT 1.5 ANGSTROMS RESOLUTION IN A CRYSTAL FORM WITH LOW MOLECULAR PACKING DENSITY. ACTIVE SITE GEOMETRY, ION PAIRS AND SOLVENT STRUCTURE | | Descriptor: | BETA-TRYPSIN, CALCIUM ION, SULFATE ION | | Authors: | Bartunik, H.D, Summers, L.J, Bartsch, H.H. | | Deposit date: | 1989-07-24 | | Release date: | 1990-01-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of bovine beta-trypsin at 1.5 A resolution in a crystal form with low molecular packing density. Active site geometry, ion pairs and solvent structure.
J.Mol.Biol., 210, 1989
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8IH7
 | | AmnG-AmnH complex | | Descriptor: | 4-hydroxy-2-oxovalerate aldolase, Acetaldehyde dehydrogenase, OXALATE ION, ... | | Authors: | Su, D, Shi, Q.L. | | Deposit date: | 2023-02-22 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | AmnG-AmnH complex
To Be Published
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1KAK
 | | Human Tyrosine Phosphatase 1B Complexed with an Inhibitor | | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUORO-METHYL}-PHOSPHONIC ACID | | Authors: | Jia, Z, Ye, Q, Dinaut, A.N, Wang, Q, Waddleton, D, Payette, P, Ramachandran, C, Kennedy, B, Hum, G, Taylor, S.D. | | Deposit date: | 2001-11-02 | | Release date: | 2002-06-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of protein tyrosine phosphatase 1B in complex with inhibitors bearing two phosphotyrosine mimetics.
J.Med.Chem., 44, 2001
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6J4F
 | | Crystal structure of the AtWRKY2 domain | | Descriptor: | DNA (5'-D(*AP*GP*CP*CP*TP*TP*TP*GP*AP*CP*CP*AP*GP*CP*G)-3'), DNA (5'-D(*TP*CP*GP*CP*TP*GP*GP*TP*CP*AP*AP*AP*GP*GP*C)-3'), Probable WRKY transcription factor 2, ... | | Authors: | Xu, Y.P, Xu, H, Wang, B, Su, X.D. | | Deposit date: | 2019-01-08 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the AtWRKY2 domain
To Be Published
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1SWW
 | | Crystal structure of the phosphonoacetaldehyde hydrolase D12A mutant complexed with magnesium and substrate phosphonoacetaldehyde | | Descriptor: | MAGNESIUM ION, PHOSPHONOACETALDEHYDE, phosphonoacetaldehyde hydrolase | | Authors: | Zhang, G, Morais, M.C, Dai, J, Zhang, W, Dunaway-Mariano, D, Allen, K.N. | | Deposit date: | 2004-03-30 | | Release date: | 2004-10-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Investigation of metal ion binding in phosphonoacetaldehyde hydrolase identifies sequence markers for metal-activated enzymes of the HAD enzyme superfamily
Biochemistry, 43, 2004
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5KMH
 | | Structure of CavAb in complex with Br-verapamil | | Descriptor: | (2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile, 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE, ... | | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | | Deposit date: | 2016-06-27 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs.
Nature, 537, 2016
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6Q6V
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5KNT
 | | Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid | | Descriptor: | 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Hypoxanthine-guanine phosphoribosyltransferase, ... | | Authors: | Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z. | | Deposit date: | 2016-06-28 | | Release date: | 2017-07-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
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5KNV
 | | E coli hypoxanthine guanine phosphoribosyltransferase in complexed with 9-[(N-Phosphonoethyl-N-phosphonobutyl)-2-aminoethyl]-hypoxanthine | | Descriptor: | 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z. | | Deposit date: | 2016-06-28 | | Release date: | 2017-07-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.861 Å) | | Cite: | Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
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7T2X
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide | | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate | | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Wilson, T.M, Fanning, S.W. | | Deposit date: | 2021-12-06 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core.
Acs Med.Chem.Lett., 13, 2022
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