8C8B
 
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48). | | Descriptor: | 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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8C8S
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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8C8D
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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5COQ
 | | The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | | Descriptor: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-20 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CFQ
 | | Crystal structure of anemone STING (Nematostella vectensis) in complex with 2',3' cGAMP, c[G(2',5')pA(3',5')p] | | Descriptor: | SULFATE ION, Stimulator of Interferon Genes, cGAMP | | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling.
Mol.Cell, 59, 2015
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5CP8
 | | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ... | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CJX
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8CEW
 | | Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1 | | Descriptor: | 6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-02-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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8CG9
 | | Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor | | Descriptor: | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione, 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-02-03 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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5CPB
 | | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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8CF0
 | | Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2 | | Descriptor: | 9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-02-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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5CFM
 | | Crystal structure of anemone STING (Nematostella vectensis) in complex with 3', 3' cGAMP, c[G(3', 5')pA(3', 5')p] | | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, CITRATE ANION, Stimulator of Interferon Genes | | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | | Deposit date: | 2015-07-08 | | Release date: | 2015-08-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling.
Mol.Cell, 59, 2015
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4WQ2
 | | Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound | | Descriptor: | (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Adams, S.E, Rizkallah, P.J, Miller, D.J, Hallett, M.B, Allemann, R.K. | | Deposit date: | 2014-10-21 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Conformationally restricted calpain inhibitors.
Chem Sci, 6, 2015
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4WH5
 | | Crystal structure of lincosamide antibiotic adenylyltransferase LnuA, lincomycin-bound | | Descriptor: | CHLORIDE ION, LINCOMYCIN, Lincosamide resistance protein, ... | | Authors: | Stogios, P.J, Dong, A, Minasov, G, Evdokimova, E, Egorova, O, Kudritska, M, Yim, O, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-09-20 | | Release date: | 2014-11-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | CRYSTAL STRUCTURE OF LINCOSAMIDE ANTIBIOTIC ADENYLYLTRANSFERASE LNUA, LINCOMYCIN BOUND
To Be Published
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5DS5
 | | Crystal structure the Escherichia coli Cas1-Cas2 complex bound to protospacer DNA and Mg | | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (28-MER), ... | | Authors: | Nunez, J.K, Harrington, L.B, Kranzusch, P.J, Engelman, A.N, Doudna, J.A. | | Deposit date: | 2015-09-16 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.951 Å) | | Cite: | Foreign DNA capture during CRISPR-Cas adaptive immunity.
Nature, 527, 2015
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5DS8
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5DS4
 | | Crystal structure the Escherichia coli Cas1-Cas2 complex bound to protospacer DNA | | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (28-MER) | | Authors: | Nunez, J.K, Harrington, L.B, Kranzusch, P.J, Engelman, A.N, Doudna, J.A. | | Deposit date: | 2015-09-16 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Foreign DNA capture during CRISPR-Cas adaptive immunity.
Nature, 527, 2015
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4WQK
 | | Crystal structure of aminoglycoside nucleotidylyltransferase ANT(2")-Ia, apo form | | Descriptor: | 2''-aminoglycoside nucleotidyltransferase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Cox, G, Stogios, P.J, Savchenko, A, Wright, G.D, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-10-22 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Structural and Molecular Basis for Resistance to Aminoglycoside Antibiotics by the Adenylyltransferase ANT(2)-Ia.
Mbio, 6, 2015
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8D5H
 | | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin | | Descriptor: | 6-HYDROXYMETHYLPTERIN, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stogios, P.J, Skarina, T, Osipiuk, J, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-06-04 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin
To Be Published
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8D5I
 | | Crystal structure of dihydropteroate synthase H182G mutant (folP-SMZ_B27) from soil uncultured bacterium in complex with pteroic acid and pyrophosphate | | Descriptor: | PTEROIC ACID, PYROPHOSPHATE 2-, folP-SMZ_B27 | | Authors: | Stogios, P.J, Skarina, T, Kim, Y, Di Leo, R, Venkatesan, M, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-06-04 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structure of dihydropteroate synthase H182G mutant (folP-SMZ_B27) from soil uncultured bacterium in complex with pteroic acid
To Be Published
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8D5G
 | | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin pyrophosphate | | Descriptor: | 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE, CHLORIDE ION, folP-SMZ_B27 | | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-06-04 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Crystal structure of dihydropteroate synthase (folP-SMZ_B27) from soil uncultured bacterium in complex with 6-hydroxymethyl-7,8-dihydropterin pyrophosphate
To Be Published
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4WSR
 | | The crystal structure of hemagglutinin form A/chicken/New York/14677-13/1998 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin | | Authors: | Yang, H, Carney, P.J, Chang, J.C, Villanueva, J.M, Stevens, J. | | Deposit date: | 2014-10-28 | | Release date: | 2015-02-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and receptor binding preferences of recombinant hemagglutinins from avian and human h6 and h10 influenza a virus subtypes.
J.Virol., 89, 2015
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4WSU
 | | The crystal structure of hemagglutinin from A/Taiwan/1/2013 in complex with 3'SLN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain, ... | | Authors: | Yang, H, Carney, P.J, Chang, J.C, Villanueva, J.M, Stevens, J. | | Deposit date: | 2014-10-28 | | Release date: | 2015-02-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure and receptor binding preferences of recombinant hemagglutinins from avian and human h6 and h10 influenza a virus subtypes.
J.Virol., 89, 2015
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4WSX
 | | The crystal structure of hemagglutinin from A/Jiangxi-Donghu/346/2013 influenza virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain | | Authors: | Yang, H, Carney, P.J, Chang, J.C, Villanueva, J.M, Stevens, J. | | Deposit date: | 2014-10-28 | | Release date: | 2015-02-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure and receptor binding preferences of recombinant hemagglutinins from avian and human h6 and h10 influenza a virus subtypes.
J.Virol., 89, 2015
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5DT9
 | | Crystal structure of a putative D-Erythronate-4-Phosphate Dehydrogenase from Vibrio cholerae | | Descriptor: | CHLORIDE ION, Erythronate-4-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Stogios, P.J, Skarina, T, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-09-17 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.663 Å) | | Cite: | Crystal structure of a putative D-Erythronate-4-Phosphate Dehydrogenase from Vibrio cholerae
To Be Published
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