1G3B
 
 | | BOVINE BETA-TRYPSIN BOUND TO META-AMIDINO SCHIFF BASE MAGNESIUM(II) CHELATE | | Descriptor: | 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Toyota, E, Ng, K.K.S, Sekizaki, H, Itoh, K, Tanizawa, K, James, M.N.G. | | Deposit date: | 2000-10-23 | | Release date: | 2001-01-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray crystallographic analyses of complexes between bovine beta-trypsin and Schiff base copper(II) or iron(III) chelates.
J.Mol.Biol., 305, 2001
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6DWN
 | | Structure of Human Cytochrome P450 1A1 with Erlotinib | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Cytochrome P450 1A1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2018-06-26 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of human cytochrome P450 1A1 with bergamottin and erlotinib reveal active-site modifications for binding of diverse ligands.
J. Biol. Chem., 293, 2018
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6YY7
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION, ... | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-04 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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6Z0R
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanylpyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-10 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.308 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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6YY8
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-04 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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6TN5
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.165 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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2Q48
 | | Ensemble refinement of the protein crystal structure of gene product from Arabidopsis thaliana At5g48480 | | Descriptor: | Protein At5g48480 | | Authors: | Levin, E.J, Kondrashov, D.A, Wesenberg, G.E, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2007-05-31 | | Release date: | 2007-06-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ensemble refinement of protein crystal structures: validation and application.
Structure, 15, 2007
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2Q52
 | | Ensemble refinement of the crystal structure of a glycolipid transfer-like protein from Galdieria sulphuraria | | Descriptor: | Glycolipid transfer-like protein | | Authors: | Levin, E.J, Kondrashov, D.A, Wesenberg, G.E, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2007-05-31 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Ensemble refinement of protein crystal structures: validation and application.
Structure, 15, 2007
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3FR8
 | | rice Ketolacid reductoisomerase in complex with Mg2+-NADPH | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Leung, E.W.W, Guddat, L.W. | | Deposit date: | 2009-01-08 | | Release date: | 2009-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conformational changes in a plant ketol-acid reductoisomerase upon Mg(2+) and NADPH binding as revealed by two crystal structures
J.Mol.Biol., 389, 2009
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6ZGK
 | | GLIC pentameric ligand-gated ion channel, pH 3 | | Descriptor: | Proton-gated ion channel | | Authors: | Rovsnik, U, Zhuang, Y, Forsberg, B.O, Carroni, M, Yvonnesdotter, L, Howard, R.J, Lindahl, E. | | Deposit date: | 2020-06-18 | | Release date: | 2021-05-26 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations.
Life Sci Alliance, 4, 2021
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1GI0
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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6ZGD
 | | GLIC pentameric ligand-gated ion channel, pH 7 | | Descriptor: | Proton-gated ion channel | | Authors: | Rovsnik, U, Zhuang, Y, Forsberg, B.O, Carroni, M, Yvonnesdotter, L, Howard, R.J, Lindahl, E. | | Deposit date: | 2020-06-18 | | Release date: | 2021-05-26 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations.
Life Sci Alliance, 4, 2021
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1UHV
 | | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase | | Descriptor: | 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol, Beta-xylosidase | | Authors: | Yang, J.K, Yoon, H.J, Ahn, H.J, Il Lee, B, Pedelacq, J.D, Liong, E.C, Berendzen, J, Laivenieks, M, Vieille, C, Zeikus, G.J, Vocadlo, D.J, Withers, S.G, Suh, S.W. | | Deposit date: | 2003-07-11 | | Release date: | 2003-12-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase.
J.Mol.Biol., 335, 2004
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2PG8
 | | Crystal structure of R254K mutanat of DpgC with bound substrate analog | | Descriptor: | DpgC, OXYGEN MOLECULE, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | | Authors: | Fielding, E.N. | | Deposit date: | 2007-04-09 | | Release date: | 2008-01-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Substrate Recognition and Catalysis by the Cofactor-Independent Dioxygenase DpgC.
Biochemistry, 46, 2007
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1GJ4
 | | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | | Descriptor: | 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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6ZGJ
 | | GLIC pentameric ligand-gated ion channel, pH 5 | | Descriptor: | Proton-gated ion channel | | Authors: | Rovsnik, U, Zhuang, Y, Forsberg, B.O, Carroni, M, Yvonnesdotter, L, Howard, R.J, Lindahl, E. | | Deposit date: | 2020-06-18 | | Release date: | 2021-05-26 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations.
Life Sci Alliance, 4, 2021
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6DJG
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ503 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-sulfoquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6DJJ
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ532 | | Descriptor: | 1,2-ETHANEDIOL, 4-aminobenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.741 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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6TT3
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3G3M
 | | Crystal Structure of Human Orotidine 5'-monophosphate Decarboxylase Covalently Modified by 5-fluoro-6-iodo-UMP | | Descriptor: | 5-FLUORO-URIDINE-5'-MONOPHOSPHATE, Uridine 5'-monophosphate synthase | | Authors: | Liu, Y, Tang, H.L, Bello, A.M, Poduch, E, Kotra, L.P, Pai, E.F. | | Deposit date: | 2009-02-02 | | Release date: | 2009-03-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents.
J.Med.Chem., 52, 2009
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1GJD
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | CITRIC ACID, N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-05-03 | | Release date: | 2002-05-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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1GHZ
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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1GI5
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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3FUW
 | | T. thermophilus 16S rRNA A1518 and A1519 methyltransferase (KsgA) in complex with 5'-methylthioadenosine in space group P212121 | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Dimethyladenosine transferase | | Authors: | Demirci, H, Belardinelli, R, Seri, E, Gregory, S.T, Gualerzi, C, Dahlberg, A.E, Jogl, G. | | Deposit date: | 2009-01-14 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural rearrangements in the active site of the Thermus thermophilus 16S rRNA methyltransferase KsgA in a binary complex with 5'-methylthioadenosine.
J.Mol.Biol., 388, 2009
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6DIH
 | | Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound PH004941 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxybenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-23 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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