4DHT
 
 | | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | | Descriptor: | 14-3-3 PROTEIN SIGMA, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | | Deposit date: | 2012-01-30 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Chem.Commun.(Camb.), 49, 2013
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4NGV
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.5 M YbCl3 | | Descriptor: | CHLORIDE ION, Lysozyme C, YTTERBIUM (III) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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7RD6
 | | Structure of the S. cerevisiae P4B ATPase lipid flippase in the E2P state | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, Probable phospholipid-transporting ATPase NEO1 | | Authors: | Bai, L, Jain, B.K, You, Q, Duan, H.D, Graham, T.R, Li, H. | | Deposit date: | 2021-07-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Structural basis of the P4B ATPase lipid flippase activity.
Nat Commun, 12, 2021
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1KTB
 | | The Structure of alpha-N-Acetylgalactosaminidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Garman, S.C, Hannick, L, Zhu, A, Garboczi, D.N. | | Deposit date: | 2002-01-15 | | Release date: | 2002-03-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The 1.9 A structure of alpha-N-acetylgalactosaminidase: molecular basis of glycosidase deficiency diseases
Structure, 10, 2002
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1NKK
 | | COMPLEX STRUCTURE OF HCMV PROTEASE AND A PEPTIDOMIMETIC INHIBITOR | | Descriptor: | Capsid protein P40, Peptidomimetic inhibitor | | Authors: | Khayat, R, Batra, R, Qian, C, Halmos, T, Bailey, M, Tong, L. | | Deposit date: | 2003-01-03 | | Release date: | 2003-02-11 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Biochemical Studies of Inhibitor Binding to Human Cytomegalovirus Protease
Biochemistry, 42, 2003
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7RD8
 | | Structure of the S. cerevisiae P4B ATPase lipid flippase in the E1-ATP state | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Probable phospholipid-transporting ATPase NEO1 | | Authors: | Bai, L, Jain, B.K, You, Q, Duan, H.D, Graham, T.R, Li, H. | | Deposit date: | 2021-07-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (5.64 Å) | | Cite: | Structural basis of the P4B ATPase lipid flippase activity.
Nat Commun, 12, 2021
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5UUV
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with a product IMP and the inhibitor P182 | | Descriptor: | GLYCEROL, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, ... | | Authors: | Kim, Y, Maltseva, N, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-17 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from
Bacillus anthracis in the complex with a product IMP and the inhibitor P182
To Be Published
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7RTM
 | | Cryo-EM Structure of the Sodium-driven Chloride/Bicarbonate Exchanger NDCBE (SLC4A8) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | | Authors: | Wang, W.G, Tsirulnikov, K, Zhekova, H, Kayik, G, Muhammad-Khan, H, Azimov, R, Abuladze, N, Kao, L, Newman, D, Noskov, S.Y, Zhou, Z.H, Pushkin, A, Kurtz, I. | | Deposit date: | 2021-08-13 | | Release date: | 2021-09-29 | | Last modified: | 2021-10-06 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structure of the sodium-driven chloride/bicarbonate exchanger NDCBE.
Nat Commun, 12, 2021
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1KDP
 | | CYTIDINE MONOPHOSPHATE KINASE FROM E. COLI IN COMPLEX WITH 2'-DEOXY-CYTIDINE MONOPHOSPHATE | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, CYTIDYLATE KINASE, SULFATE ION | | Authors: | Bertrand, T, Briozzo, P, Assairi, L, Ofiteru, A, Bucurenci, N, Munier-Lehmann, H, Golinelli-Pimpaneau, B, Barzu, O, Gilles, A.M. | | Deposit date: | 2001-11-13 | | Release date: | 2002-01-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Sugar specificity of bacterial CMP kinases as revealed by crystal structures and mutagenesis of Escherichia coli enzyme.
J.Mol.Biol., 315, 2002
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7RD7
 | | Structure of the S. cerevisiae P4B ATPase lipid flippase in the E2P-transition state | | Descriptor: | MAGNESIUM ION, Probable phospholipid-transporting ATPase NEO1, TETRAFLUOROALUMINATE ION | | Authors: | Bai, L, Jain, B.K, You, Q, Duan, H.D, Graham, T.R, Li, H. | | Deposit date: | 2021-07-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.08 Å) | | Cite: | Structural basis of the P4B ATPase lipid flippase activity.
Nat Commun, 12, 2021
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5UWX
 | | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P176 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, ... | | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-21 | | Release date: | 2017-03-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P176
To Be Published
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1NEM
 | | Saccharide-RNA recognition in the neomycin B / RNA aptamer complex | | Descriptor: | 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose, 2,6-diamino-2,6-dideoxy-beta-L-idopyranose-(1-3)-beta-D-ribofuranose, 2-DEOXY-D-STREPTAMINE, ... | | Authors: | Jiang, L, Majumdar, A, Hu, W, Jaishree, T.J, Xu, W, Patel, D.J. | | Deposit date: | 1999-03-15 | | Release date: | 1999-08-31 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Saccharide-RNA recognition in a complex formed between neomycin B and an RNA aptamer
Structure Fold.Des., 7, 1999
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5UXE
 | | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P178 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FORMIC ACID, INOSINIC ACID, ... | | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-22 | | Release date: | 2017-03-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P178
To Be Published
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1NBA
 | | CRYSTAL STRUCTURE ANALYSIS, REFINEMENT AND ENZYMATIC REACTION MECHANISM OF N-CARBAMOYLSARCOSINE AMIDOHYDROLASE FROM ARTHROBACTER SP. AT 2.0 ANGSTROMS RESOLUTION | | Descriptor: | N-CARBAMOYLSARCOSINE AMIDOHYDROLASE, SULFATE ION | | Authors: | Romao, M.J, Turk, D, Gomis-Ruth, F.-Z, Huber, R, Schumacher, G, Mollering, H, Russmann, L. | | Deposit date: | 1992-05-18 | | Release date: | 1994-06-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure analysis, refinement and enzymatic reaction mechanism of N-carbamoylsarcosine amidohydrolase from Arthrobacter sp. at 2.0 A resolution.
J.Mol.Biol., 226, 1992
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1NEY
 | | Triosephosphate Isomerase in Complex with DHAP | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, triosephosphate isomerase | | Authors: | Jogl, G, Rozovsky, S, McDermott, A.E, Tong, L. | | Deposit date: | 2002-12-12 | | Release date: | 2003-01-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Optimal alignment for enzymatic proton transfer: Structure of the
Michaelis complex of triosephosphate isomerase at 1.2-A resolution.
Proc.Natl.Acad.Sci.USA, 100, 2003
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5V9U
 | | Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | | Descriptor: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | | Authors: | Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y. | | Deposit date: | 2017-03-23 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
Cell, 172, 2018
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4NGL
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.6 M CoCl2 | | Descriptor: | CHLORIDE ION, COBALT (II) ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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5UJ8
 | | Human Origin Recognition Complex subunits 2 and 3 | | Descriptor: | Origin recognition complex subunit 2, Origin recognition complex subunit 3 | | Authors: | Tocilj, A, On, K.F, Elkayam, E, Joshua-Tor, L. | | Deposit date: | 2017-01-17 | | Release date: | 2017-02-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structure of the active form of human Origin Recognition Complex and its ATPase motor module.
Elife, 6, 2017
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7RSP
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7RSV
 | | Structure of the VPS34 kinase domain with compound 5 | | Descriptor: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7RF5
 | | RT XFEL structure of Photosystem II 150 microseconds after the second illumination at 2.23 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Hussein, R, Ibrahim, M, Bhowmick, A, Simon, P.S, Chatterjee, R, Lassalle, L, Doyle, M.D, Bogacz, I, Kim, I.-S, Cheah, M.H, Gul, S, de Lichtenberg, C, Chernev, P, Pham, C.C, Young, I.D, Carbajo, S, Fuller, F.D, Alonso-Mori, R, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bolotovski, R, Mendez, D, Holton, J.M, Moriarty, N.W, Adams, P.D, Bergmann, U, Sauter, N.K, Dobbek, H, Messinger, J, Zouni, A, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2021-07-13 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural dynamics in the water and proton channels of photosystem II during the S 2 to S 3 transition.
Nat Commun, 12, 2021
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7RMZ
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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1KQM
 | | SCALLOP MYOSIN S1-AMPPNP IN THE ACTIN-DETACHED CONFORMATION | | Descriptor: | CALCIUM ION, MAGNESIUM ION, MYOSIN ESSENTIAL LIGHT CHAIN, ... | | Authors: | Himmel, D.M, Gourinath, S, Reshetnikova, L, Shen, Y, Szent-Gyorgyi, G, Cohen, C. | | Deposit date: | 2002-01-07 | | Release date: | 2002-11-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic findings on the
internally uncoupled and near-rigor
states of myosin: Further insights into
the mechanics of the motor
Proc.Natl.Acad.Sci.USA, 99, 2002
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7RF1
 | | RT XFEL structure of Photosystem II averaged across all S-states at 1.89 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Hussein, R, Ibrahim, M, Bhowmick, A, Simon, P.S, Chatterjee, R, Lassalle, L, Doyle, M.D, Bogacz, I, Kim, I.-S, Cheah, M.H, Gul, S, de Lichtenberg, C, Chernev, P, Pham, C.C, Young, I.D, Carbajo, S, Fuller, F.D, Alonso-Mori, R, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bolotovski, R, Mendez, D, Holton, J.M, Moriarty, N.W, Adams, P.D, Bergmann, U, Sauter, N.K, Dobbek, H, Messinger, J, Zouni, A, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2021-07-13 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural dynamics in the water and proton channels of photosystem II during the S 2 to S 3 transition.
Nat Commun, 12, 2021
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1OB4
 | | Cephaibol A | | Descriptor: | CEPHAIBOL A, ETHANOL | | Authors: | Bunkoczi, G, Schiell, M, Vertesy, L, Sheldrick, G.M. | | Deposit date: | 2003-01-24 | | Release date: | 2003-12-11 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Crystal Structures of Cephaibols
J.Pept.Sci., 9, 2003
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