1G0R
 
 | | THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). THYMIDINE/GLUCOSE-1-PHOSPHATE COMPLEX. | | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, SULFATE ION, ... | | Authors: | Blankenfeldt, W, Asuncion, M, Lam, J.S, Naismith, J.H. | | Deposit date: | 2000-10-07 | | Release date: | 2000-12-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | The structural basis of the catalytic mechanism and regulation of glucose-1-phosphate thymidylyltransferase (RmlA).
EMBO J., 19, 2000
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1G23
 | | THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). GLUCOSE-1-PHOSPHATE COMPLEX. | | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, SULFATE ION | | Authors: | Blankenfeldt, W, Asuncion, M, Lam, J.S, Naismith, J.H. | | Deposit date: | 2000-10-16 | | Release date: | 2000-12-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The structural basis of the catalytic mechanism and regulation of glucose-1-phosphate thymidylyltransferase (RmlA).
EMBO J., 19, 2000
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1EX4
 | | HIV-1 INTEGRASE CATALYTIC CORE AND C-TERMINAL DOMAIN | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, INTEGRASE | | Authors: | Chen, J.C.-H, Krucinski, J, Miercke, L.J.W, Finer-Moore, J.S, Tang, A.H, Leavitt, A.D, Stroud, R.M. | | Deposit date: | 2000-04-28 | | Release date: | 2000-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the HIV-1 integrase catalytic core and C-terminal domains: a model for viral DNA binding.
Proc.Natl.Acad.Sci.USA, 97, 2000
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6V4T
 | | MPER-TMD of HIV-1 Env bound with the entry inhibitor S2C3 | | Descriptor: | 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium), Envelope glycoprotein gp160 | | Authors: | Xiao, T, Frey, G, Fu, Q, Lavine, C.L, Scott, D.A, Seaman, M.S, Chou, J.J, Chen, B. | | Deposit date: | 2019-11-30 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | HIV-1 fusion inhibitors targeting the membrane-proximal external region of Env spikes.
Nat.Chem.Biol., 16, 2020
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8FM5
 | | HIV-1 gp120 complex with DY-III-065 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM7
 | | HIV-1 gp120 complex with CJF-III-192 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM2
 | | HIV-1 gp120 complex with CJF-III-289 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, IMIDAZOLE, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM0
 | | HIV-1 gp120 complex with CJF-III-214 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM4
 | | HIV-1 gp120 complex with CJF-IV-047 | | Descriptor: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM3
 | | HIV-1 gp120 complex with CJF-III-288 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM8
 | | HIV-1 gp120 complex with CJF-IV-046 | | Descriptor: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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1FBC
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, FRUCTOSE 1,6-BISPHOSPHATASE, MAGNESIUM ION | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-14 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
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7OLX
 | | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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1FPG
 | | STRUCTURAL ASPECTS OF THE ALLOSTERIC INHIBITION OF FRUCTOSE-1,6-BISPHOSPHATASE BY AMP: THE BINDING OF BOTH THE SUBSTRATE ANALOGUE 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND CATALYTIC METAL IONS MONITORED BY X-RAY CRYSTALLOGRAPHY | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | | Authors: | Villeret, V, Huang, S, Zhang, Y, Lipscomb, W.N. | | Deposit date: | 1994-12-15 | | Release date: | 1995-02-27 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural aspects of the allosteric inhibition of fructose-1,6-bisphosphatase by AMP: the binding of both the substrate analogue 2,5-anhydro-D-glucitol 1,6-bisphosphate and catalytic metal ions monitored by X-ray crystallography.
Biochemistry, 34, 1995
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7OLS
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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1FBG
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-mannitol, FRUCTOSE 1,6-BISPHOSPHATASE, MANGANESE (II) ION | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-16 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
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1FBF
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-mannitol, FRUCTOSE 1,6-BISPHOSPHATASE, MAGNESIUM ION | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-16 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
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1FPE
 | | STRUCTURAL ASPECTS OF THE ALLOSTERIC INHIBITION OF FRUCTOSE-1,6-BISPHOSPHATASE BY AMP: THE BINDING OF BOTH THE SUBSTRATE ANALOGUE 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND CATALYTIC METAL IONS MONITORED BY X-RAY CRYSTALLOGRAPHY | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | | Authors: | Villeret, V, Huang, S, Zhang, Y, Lipscomb, W.N. | | Deposit date: | 1994-12-15 | | Release date: | 1995-02-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural aspects of the allosteric inhibition of fructose-1,6-bisphosphatase by AMP: the binding of both the substrate analogue 2,5-anhydro-D-glucitol 1,6-bisphosphate and catalytic metal ions monitored by X-ray crystallography.
Biochemistry, 34, 1995
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1FBD
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, FRUCTOSE 1,6-BISPHOSPHATASE, MANGANESE (II) ION | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-16 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
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1FPF
 | | STRUCTURAL ASPECTS OF THE ALLOSTERIC INHIBITION OF FRUCTOSE-1,6-BISPHOSPHATASE BY AMP: THE BINDING OF BOTH THE SUBSTRATE ANALOGUE 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND CATALYTIC METAL IONS MONITORED BY X-RAY CRYSTALLOGRAPHY | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | | Authors: | Villeret, V, Huang, S, Zhang, Y, Lipscomb, W.N. | | Deposit date: | 1994-12-15 | | Release date: | 1995-02-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural aspects of the allosteric inhibition of fructose-1,6-bisphosphatase by AMP: the binding of both the substrate analogue 2,5-anhydro-D-glucitol 1,6-bisphosphate and catalytic metal ions monitored by X-ray crystallography.
Biochemistry, 34, 1995
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1FPD
 | | STRUCTURAL ASPECTS OF THE ALLOSTERIC INHIBITION OF FRUCTOSE-1,6-BISPHOSPHATASE BY AMP: THE BINDING OF BOTH THE SUBSTRATE ANALOGUE 2,5-ANHYDRO-D-GLUCITOL-1,6-BISPHOSPHATE AND CATALYTIC METAL IONS MONITORED BY X-RAY CRYSTALLOGRAPHY | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | | Authors: | Villeret, V, Huang, S, Zhang, Y, Lipscomb, W.N. | | Deposit date: | 1994-12-15 | | Release date: | 1995-02-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural aspects of the allosteric inhibition of fructose-1,6-bisphosphatase by AMP: the binding of both the substrate analogue 2,5-anhydro-D-glucitol 1,6-bisphosphate and catalytic metal ions monitored by X-ray crystallography.
Biochemistry, 34, 1995
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1FBE
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, FRUCTOSE 1,6-BISPHOSPHATASE, ZINC ION | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-16 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
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7Q4I
 | | Crystal structure of DmC1GalT1 in complex with UDP-Mn2+ and the APD-TGalNAc-RP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 1, ... | | Authors: | Gonzalez-Ramirez, A.M, Coelho, H, Companon, I, Grosso, A.S, Yang, Z, Narimatsu, Y, Clausen, H, Marcelo, F, Corzana, F, Hurtado-Guerrero, R. | | Deposit date: | 2021-10-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for the synthesis of the core 1 structure by C1GalT1.
Nat Commun, 13, 2022
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8ZEM
 | | Crystal Structure of NLRP3 NACHT domain in complex with NP3-1 | | Descriptor: | 1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Shi, C, Liu, Z.M. | | Deposit date: | 2024-05-06 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Deep-Learning-Driven Discovery of SN3-1, a Potent NLRP3 Inhibitor with Therapeutic Potential for Inflammatory Diseases.
J.Med.Chem., 67, 2024
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8P06
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-06-21 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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