4DCC
 
 | | Crystal structure of had family enzyme bt-2542 from bacteroides thetaiotaomicron (target efi-501088) | | Descriptor: | CHLORIDE ION, Putative haloacid dehalogenase-like hydrolase, SODIUM ION, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-01-17 | | Release date: | 2012-02-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of protein Bt-2542 from Bacteroides Thetaiotaomicron (Target Efi-501088)
To be Published
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4DWU
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4DLF
 | | Crystal structure of an amidohydrolase (COG3618) from burkholderia multivorans (TARGET EFI-500235) with bound ZN, space group P3221 | | Descriptor: | Amidohydrolase 2, GLYCEROL, UNKNOWN ATOM OR ION, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Seidel, R.D, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Al Obaidi, N.F, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-02-06 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.925 Å) | | Cite: | Crystal structure of an amidohydrolase (COG3618) from burkholderia multivorans (target efi-500235) with bound ZN, space group P3221
to be published
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6F7A
 | | Gloeobacter Ligand-gated Ion Channel (GLIC) closed state crystallized in an ultra-swollen lipidic mesophase | | Descriptor: | Proton-gated ion channel | | Authors: | Martiel, I, Zabara, A, Chong, J.Y.T, Stark, L, Cromer, B, Dummond, C.J, Mezzenga, R. | | Deposit date: | 2017-12-07 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Design of ultra-swollen lipidic mesophases for the crystallization of membrane proteins with large extracellular domains.
Nat Commun, 9, 2018
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6W6D
 | | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
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6FJ5
 | | New Insights into the Role of DNA Shape on Its Recognition by p53 Proteins (complex p53DBD-AGG-HG) | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, DNA, ... | | Authors: | Golovenko, D, Rozenberg, H, Shakked, Z. | | Deposit date: | 2018-01-20 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | New Insights into the Role of DNA Shape on Its Recognition by p53 Proteins.
Structure, 26, 2018
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4R3N
 | | Crystal structure of the ternary complex of sp-ASADH with NADP and 1,2,3-Benzenetricarboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Aspartate-semialdehyde dehydrogenase, ... | | Authors: | Pavlovsky, A.G, Viola, R.E. | | Deposit date: | 2014-08-16 | | Release date: | 2014-12-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Acta Crystallogr.,Sect.D, 70, 2014
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7NZW
 | | Crystal structure of chimeric carbonic anhydrase VA with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide | | Descriptor: | 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-03-24 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of chimeric carbonic anhydrase VA
To Be Published
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4UPR
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-06-17 | | Release date: | 2014-08-20 | | Last modified: | 2014-09-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase.
Bioorg.Med.Chem.Lett., 24, 2014
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8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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4UPM
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-06-17 | | Release date: | 2014-08-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase.
Bioorg.Med.Chem.Lett., 24, 2014
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4UPQ
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-06-17 | | Release date: | 2014-08-20 | | Last modified: | 2014-09-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase.
Bioorg.Med.Chem.Lett., 24, 2014
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4UPN
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-06-17 | | Release date: | 2014-08-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase.
Bioorg.Med.Chem.Lett., 24, 2014
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7B0G
 | | TgoT_6G12 binary with 2 hCTPs | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(P*AP*TP*TP*GP*GP*CP*TP*GP*CP*CP*CP*TP*CP*C)-3'), DNA (5'-D(P*GP*GP*AP*GP*GP*GP*CP*AP*GP*()P*())-3'), ... | | Authors: | Samson, C, Legrand, P, Tekpinar, M, Rozenski, J, Abramov, M, Holliger, P, Pinheiro, V, Herdewijn, P, Delarue, M. | | Deposit date: | 2020-11-19 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Studies of HNA Substrate Specificity in Mutants of an Archaeal DNA Polymerase Obtained by Directed Evolution.
Biomolecules, 10, 2020
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7B0F
 | | TgoT_6G12 Binary complex | | Descriptor: | DNA (5'-D(P*AP*AP*CP*GP*GP*CP*TP*AP*AP*TP*GP*CP*G)-3'), DNA (5'-D(P*CP*GP*CP*AP*TP*T)-3'), DNA polymerase, ... | | Authors: | Samson, C, Legrand, P, Tekpinar, M, Rozenski, J, Abramov, M, Holliger, P, Pinheiro, V, Herdewijn, P, Delarue, M. | | Deposit date: | 2020-11-19 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | Structural Studies of HNA Substrate Specificity in Mutants of an Archaeal DNA Polymerase Obtained by Directed Evolution.
Biomolecules, 10, 2020
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7B06
 | | TgoT_RT521 apo | | Descriptor: | DNA polymerase | | Authors: | Samson, C, Legrand, P, Tekpinar, M, Rozenski, J, Abramov, M, Holliger, P, Pinheiro, V, Herdewijn, P, Delarue, M. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.349 Å) | | Cite: | Structural Studies of HNA Substrate Specificity in Mutants of an Archaeal DNA Polymerase Obtained by Directed Evolution.
Biomolecules, 10, 2020
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8CRJ
 | | Crystal structure of LplA1 in complex with lipoyl-AMP (Listeria monocytogenes) | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE, GLYCEROL, ... | | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | | Deposit date: | 2023-03-08 | | Release date: | 2023-06-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8CRL
 | | Crystal structure of LplA1 in complex with the inhibitor C3 (Listeria monocytogenes) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SODIUM ION, ... | | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | | Deposit date: | 2023-03-08 | | Release date: | 2023-06-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8CRI
 | | Crystal structure of LplA1 in complex with lipoic acid (Listeria monocytogenes) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, LIPOIC ACID, ... | | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | | Deposit date: | 2023-03-08 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites.
Angew.Chem.Int.Ed.Engl., 62, 2023
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4V5W
 | | Grapevine Fanleaf virus | | Descriptor: | COAT PROTEIN | | Authors: | Schellenberger, P, Demangeat, G, Ritzenthaler, C, Lorber, B, Sauter, C. | | Deposit date: | 2011-05-10 | | Release date: | 2014-07-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Exploiting Protein Engineering and Crystal Polymorphism for Successful X-Ray Structure Determination
Cryst.Growth Des., 11, 2011
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3JTD
 | | Calcium-free Scallop Myosin Regulatory Domain with ELC-D19A Point Mutation | | Descriptor: | MAGNESIUM ION, Myosin essential light chain, striated adductor muscle, ... | | Authors: | Himmel, D.M, Mui, S, O'Neall-Hennessey, E, Szent-Gyorgyi, A, Cohen, C. | | Deposit date: | 2009-09-11 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The on-off switch in regulated myosins: different triggers but related mechanisms.
J.Mol.Biol., 394, 2009
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1GND
 | | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, ALPHA-ISOFORM | | Descriptor: | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR | | Authors: | Schalk, I, Zeng, K, Wu, S.-K, Stura, E.A, Metteson, J, Huang, M, Tandon, A, Wilson, I.A, Balch, W.E. | | Deposit date: | 1996-07-10 | | Release date: | 1997-02-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure and mutational analysis of Rab GDP-dissociation inhibitor.
Nature, 381, 1996
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1H56
 | | Structural and biochemical characterization of a new magnesium ion binding site near Tyr94 in the restriction endonuclease PvuII | | Descriptor: | MAGNESIUM ION, TYPE II RESTRICTION ENZYME PVUII | | Authors: | Spyrida, A, Matzen, C, Lanio, T, Jeltsch, A, Simoncsits, A, Athanasiadis, A, Scheuring-Vanamee, E, Kokkinidis, M, Pingoud, A. | | Deposit date: | 2001-05-20 | | Release date: | 2003-08-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and Biochemical Characterization of a New Mg(2+) Binding Site Near Tyr94 in the Restriction Endonuclease PvuII.
J.Mol.Biol., 331, 2003
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8E5Z
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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4FIK
 | | Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products | | Descriptor: | 2,4-dihydroxybenzenesulfenic acid, 4,4'-disulfanediyldibenzene-1,3-diol, 4-MERCAPTOBENZENE-1,3-DIOL, ... | | Authors: | Sippel, K.H, Genis, C, Govindasamy, L, Agbandje-McKenna, M, Tripp, B.C, McKenna, R. | | Deposit date: | 2012-06-08 | | Release date: | 2012-06-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Synchrotron Radiation Provides a Plausible Explanation for the Generation of a Free Radical Adduct of Thioxolone in Mutant Carbonic Anhydrase II.
J Phys Chem Lett, 1, 2010
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