7DGH
 
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7DGF
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7DGG
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7DGI
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2W4K
 | | X-ray structure of a DAP-Kinase 2-302 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DEATH-ASSOCIATED PROTEIN KINASE 1, MAGNESIUM ION | | Authors: | De Diego, I, Kuper, J, Lehmann, F, Wilmanns, M. | | Deposit date: | 2008-11-27 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Pef/Y Substrate Recognition and Signature Motif Plays a Critical Role in Dapk-Related Kinase Activity.
Chem.Biol., 21, 2014
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2W20
 | | Structure of the catalytic domain of the native NanA sialidase from Streptococcus pneumoniae | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Xu, G, Andrew, P.W, Taylor, G.L. | | Deposit date: | 2008-10-21 | | Release date: | 2008-12-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure of the Catalytic Domain of Streptococcus Pneumoniae Sialidase Nana.
Acta Crystallogr.,Sect.F, 64, 2008
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6C7R
 | | BRD4 BD1 in complex with compound CF53 | | Descriptor: | Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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6B3E
 | | Crystal structure of human CDK12/CyclinK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-09-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
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2XUU
 | | Crystal structure of a DAP-kinase 1 mutant | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DEATH-ASSOCIATED PROTEIN KINASE 1, MAGNESIUM ION, ... | | Authors: | de Diego, I, Kuper, J, Lehmann, F, Wilmanns, M. | | Deposit date: | 2010-10-21 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Pef/Y Substrate Recognition and Signature Motif Plays a Critical Role in Dapk-Related Kinase Activity.
Chem.Biol., 21, 2014
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6C7Q
 | | BRD4 BD2 in complex with compound CE277 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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6LNA
 | | YdiU complex with AMPNPP and Mn2+ | | Descriptor: | CALCIUM ION, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Li, B, Yang, Y, Ma, Y. | | Deposit date: | 2019-12-28 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | The YdiU Domain Modulates Bacterial Stress Signaling through Mn 2+ -Dependent UMPylation.
Cell Rep, 32, 2020
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3E3R
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8IZE
 | | Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 4-HMBPP | | Descriptor: | Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, [(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate | | Authors: | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | | Deposit date: | 2023-04-07 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
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8IXV
 | | Crystal structure of intracellular B30.2 domain of BTN3A in complex with 2Cl-HMBPP | | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | | Deposit date: | 2023-04-03 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
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8IZG
 | | Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 5-HMBPP | | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | | Deposit date: | 2023-04-07 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
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7OJY
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 6 | | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OK1
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJ6
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1 | | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, ACETATE ION, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, ... | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJP
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1 | | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, MAGNESIUM ION | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJQ
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7 | | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OJW
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93 | | Descriptor: | 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OK2
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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6VII
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6VIK
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8JYA
 | | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with IPP | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Butyrophylin 3, SULFATE ION | | Authors: | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2023-07-03 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
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