7N41
 
 | Crystal structure of TagA with UDP-ManNAc | Descriptor: | (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | Deposit date: | 2021-06-03 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA. J.Biol.Chem., 298, 2021
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5N6U
 
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5K8B
 
 | X-ray structure of KdnA, 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, from Shewanella oneidensis in the presence of the external aldimine with PLP and glutamate | Descriptor: | 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, CHLORIDE ION, N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-GLUTAMIC ACID, ... | Authors: | Holden, H.M, Thoden, J.B, Zachman-Brockmeyer, T.R. | Deposit date: | 2016-05-28 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structures of KdnB and KdnA from Shewanella oneidensis: Key Enzymes in the Formation of 8-Amino-3,8-Dideoxy-d-Manno-Octulosonic Acid. Biochemistry, 55, 2016
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1AXL
 
 | SOLUTION CONFORMATION OF THE (-)-TRANS-ANTI-[BP]DG ADDUCT OPPOSITE A DELETION SITE IN DNA DUPLEX D(CCATC-[BP]G-CTACC)D(GGTAG--GATGG), NMR, 6 STRUCTURES | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA DUPLEX D(CCATC-[BP]G-CTACC)D(GGTAG--GATGG) | Authors: | Feng, B, Gorin, A.A, Kolbanovskiy, A, Hingerty, B.E, Geacintov, N.E, Broyde, S, Patel, D.J. | Deposit date: | 1997-10-16 | Release date: | 1998-07-01 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution conformation of the (-)-trans-anti-[BP]dG adduct opposite a deletion site in a DNA duplex: intercalation of the covalently attached benzo[a]pyrene into the helix with base displacement of the modified deoxyguanosine into the minor groove. Biochemistry, 36, 1997
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6C0N
 
 | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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2VVS
 
 | BtGH84 structure in complex with PUGNAc | Descriptor: | O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GLCNACASE BT_4395 | Authors: | Macauley, M.S, Bubb, A, Martinez-Fleites, C, Davies, G.J, Vocadlo, D.J. | Deposit date: | 2008-06-11 | Release date: | 2008-09-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Elevation of Global O-Glcnac Levels in 3T3-L1 Adipocytes by Selective Inhibition of O-Glcnacase Does not Induce Insulin Resistance J.Biol.Chem., 283, 2008
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6BOW
 
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6E1T
 
 | Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 1: 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine, MAGNESIUM ION, ... | Authors: | Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R. | Deposit date: | 2018-07-10 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure. Nat Commun, 10, 2019
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6E1U
 
 | Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 2: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine | Descriptor: | 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine, MAGNESIUM ION, RNA (33-MER) | Authors: | Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R. | Deposit date: | 2018-07-10 | Release date: | 2019-04-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure. Nat Commun, 10, 2019
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6C0P
 
 | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0J
 
 | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0L
 
 | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6C0R
 
 | Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-02 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.049 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6RQU
 
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5OTI
 
 | The crystal structure of CK2alpha in complex with compound 27 | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-22 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5L0Q
 
 | Crystal structure of the complex between ADAM10 D+C domain and a conformation specific mAb 8C7. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Disintegrin and metalloproteinase domain-containing protein 10, MAGNESIUM ION, ... | Authors: | Xu, K, Saha, N, Nikolov, D.B. | Deposit date: | 2016-07-28 | Release date: | 2016-11-09 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (2.759 Å) | Cite: | An activated form of ADAM10 is tumor selective and regulates cancer stem-like cells and tumor growth. J.Exp.Med., 213, 2016
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5OTS
 
 | The crystal structure of CK2alpha in complex with an analogue of compound 22 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-22 | Release date: | 2018-09-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OTY
 
 | The crystal structure of CK2alpha in complex with CAM4712 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-22 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5ORH
 
 | The crystal structure of CK2alpha in complex with compound 2 | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-16 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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3O4T
 
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5OYF
 
 | The crystal structure of CK2alpha in complex with compound 31 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-09-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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6ZE4
 
 | FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ... | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | Deposit date: | 2020-06-16 | Release date: | 2021-05-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum. Acta Crystallogr D Struct Biol, 77, 2021
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5OQU
 
 | The crystal structure of CK2alpha in complex with compound 5 | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-14 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.324 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OUE
 
 | The crystal structure of CK2alpha in complex with compound 20 | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium, 3-methyl-5-oxidanyl-benzoic acid, ACETATE ION, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-23 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5ORJ
 
 | The crystal structure of CK2alpha in complex with compound 3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, INOSITOL HEXAKISPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-08-16 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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