8JKR
 
 | | SP1746 in complex with UMP | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, GLYCEROL, ... | | Authors: | Jin, Y, Niu, L, Ke, J. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 2024
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8JJK
 | | SP1746 in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FE (III) ION, GLYCEROL, ... | | Authors: | Jin, Y, Niu, L, Ke, J. | | Deposit date: | 2023-05-30 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 2024
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8JKP
 | | SP1746 in complex with dTMP | | Descriptor: | FE (III) ION, GLYCEROL, SULFATE ION, ... | | Authors: | Jin, Y, Ke, J, Niu, L. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 2024
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8JJA
 | | SP1746 in complex with acetate ions | | Descriptor: | ACETATE ION, FE (III) ION, bis(5'-nucleosyl)-tetraphosphatase (symmetrical) | | Authors: | Jin, Y, Niu, L, Ke, J. | | Deposit date: | 2023-05-30 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 2024
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8JK8
 | | SP1746 in complex with UDP | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, GLYCEROL, ... | | Authors: | Jin, Y, Niu, L, Ke, J. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 2024
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8JK9
 | | SP1746 in complex with GDP | | Descriptor: | FE (III) ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Jin, Y, Ke, J, Niu, L. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Structure, 2024
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2OBQ
 | | Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | | Descriptor: | Hepatitis C virus, ZINC ION | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-19 | | Release date: | 2007-07-31 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2OC0
 | | Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2OC7
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2OC8
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2OBO
 | | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-19 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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2OC1
 | | Structure of the HCV NS3/4A Protease Inhibitor CVS4819 | | Descriptor: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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5XRW
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5YBJ
 | | Structure of apo KANK1 ankyrin domain | | Descriptor: | GLYCEROL, KN motif and ankyrin repeat domain-containing protein 1 | | Authors: | Guo, Q, Liao, S, Min, J, Xu, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-09-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.341 Å) | | Cite: | Structural basis for the recognition of kinesin family member 21A (KIF21A) by the ankyrin domains of KANK1 and KANK2 proteins.
J. Biol. Chem., 293, 2018
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5YBV
 | | The structure of the KANK2 ankyrin domain with the KIF21A peptide | | Descriptor: | GLYCEROL, KN motif and ankyrin repeat domain-containing protein 2, Kinesin-like protein KIF21A, ... | | Authors: | Guo, Q, Liao, S, Min, J, Xu, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-09-05 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural basis for the recognition of kinesin family member 21A (KIF21A) by the ankyrin domains of KANK1 and KANK2 proteins.
J. Biol. Chem., 293, 2018
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5YBU
 | | Structure of the KANK1 ankyrin domain in complex with KIF21A peptide | | Descriptor: | KN motif and ankyrin repeat domain-containing protein 1, Kinesin-like protein KIF21A | | Authors: | Guo, Q, Liao, S, Min, J, Xu, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-09-05 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural basis for the recognition of kinesin family member 21A (KIF21A) by the ankyrin domains of KANK1 and KANK2 proteins.
J. Biol. Chem., 293, 2018
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6K6U
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6LBG
 | | Structure of OR51B2 bound FEM1C | | Descriptor: | Protein fem-1 homolog C,Peptide from Olfactory receptor 51B2, SULFATE ION | | Authors: | Chen, X, Liao, S, Xu, C. | | Deposit date: | 2019-11-14 | | Release date: | 2020-10-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Molecular basis for arginine C-terminal degron recognition by Cul2 FEM1 E3 ligase.
Nat.Chem.Biol., 17, 2021
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7F2M
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18d | | Descriptor: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.20004153 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | Descriptor: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10001969 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | Descriptor: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10111427 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7EWF
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7EWM
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7XHG
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7XHF
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