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7R7W
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BU of 7r7w by Molmil
Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9 S3T variant
分子名称: Beta-2-microglobulin, GLN-ALA-THR-GLN-GLU-VAL-LYS-ASN-TRP, MHC class I antigen
著者Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H.
登録日2021-06-25
公開日2022-06-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide.
Nat Commun, 14, 2023
7R7Y
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BU of 7r7y by Molmil
Crystal structure of HLA-B*5701 complex with an HIV-1 Gag-derived epitope QW9 S3T variant
分子名称: Beta-2-microglobulin, GLN-ALA-THR-GLN-GLU-VAL-LYS-ASN-TRP, GLYCEROL, ...
著者Li, X.L, Ng, R, Tan, K.M, Walker, B.D, Wang, J.H.
登録日2021-06-25
公開日2022-06-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide.
Nat Commun, 14, 2023
7R7X
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BU of 7r7x by Molmil
Crystal structure of HLA-B*5701 complex with an HIV-1 Gag-derived epitope QW9
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-2-microglobulin, GLN-ALA-SER-GLN-GLU-VAL-LYS-ASN-TRP, ...
著者Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H.
登録日2021-06-25
公開日2022-06-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.099 Å)
主引用文献Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide.
Nat Commun, 14, 2023
7R80
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BU of 7r80 by Molmil
Crystal structure of C3 TCR complex with QW9-bound HLA-B*5301
分子名称: Alpha chain of C3 TCR, Beta Chain of C3 TCR, Beta-2-microglobulin, ...
著者Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H.
登録日2021-06-25
公開日2022-06-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide.
Nat Commun, 14, 2023
8U37
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BU of 8u37 by Molmil
Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with NVP-CJL037 at 2.48-A resolution
分子名称: (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide, MAGNESIUM ION, Protein kinase C alpha type
著者Romanowski, M.J, Lam, J, Visser, M.
登録日2023-09-07
公開日2024-01-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
7DSY
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BU of 7dsy by Molmil
Crystal Structure of RNase L in complex with KM05073
分子名称: 1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one, 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE, PHOSPHATE ION, ...
著者Tang, J, Huang, H.
登録日2021-01-03
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.651 Å)
主引用文献Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery
J.Med.Chem., 65, 2022
8UAK
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BU of 8uak by Molmil
Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution
分子名称: (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide, Protein kinase C alpha type
著者Romanowski, M.J, Lam, J, Visser, M.
登録日2023-09-21
公開日2024-01-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
5UDD
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BU of 5udd by Molmil
Crystal Structure of RSV F B9320 Bound to MEDI8897
分子名称: Fusion glycoprotein F0, MEDI8897 Fab Heavy Chain, MEDI8897 Fab Light Chain, ...
著者McLellan, J.S.
登録日2016-12-26
公開日2017-05-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (4.3 Å)
主引用文献A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
4HYS
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BU of 4hys by Molmil
Crystal structure of JNK1 in complex with JIP1 peptide and 4-(4-Indazol-1-yl-pyrimidin-2-ylamino)-cyclohexan
分子名称: C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
著者Kuglstatter, A, Janson, C.
登録日2012-11-14
公開日2013-10-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.415 Å)
主引用文献Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Bioorg.Med.Chem.Lett., 23, 2013
4HYU
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BU of 4hyu by Molmil
Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(3-Methanesulfonyl-propoxy)-indazol-1-yl]-pyrimidin-2-ylamino}-cyclohexan
分子名称: C-Jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
著者Kuglstatter, A, Ghate, M.
登録日2012-11-14
公開日2013-10-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.152 Å)
主引用文献Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.
Bioorg.Med.Chem.Lett., 23, 2013
8I67
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BU of 8i67 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 2,4-Thiazolidinedione, Form I
分子名称: 1,2-ETHANEDIOL, 1,3-thiazolidine-2,4-dione, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I61
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BU of 8i61 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid and Citric acid, Form I
分子名称: 1,2-ETHANEDIOL, BARBITURIC ACID, CITRIC ACID, ...
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I69
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BU of 8i69 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Fluoroorotic acid and Citric acid, Form I
分子名称: 1,2-ETHANEDIOL, 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CITRIC ACID, ...
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I6B
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BU of 8i6b by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Hydroxy-2,4(1H,3H)-pyrimidinedione, Form I
分子名称: 1,2-ETHANEDIOL, 5-oxidanyl-1~{H}-pyrimidine-2,4-dione, CHLORIDE ION, ...
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I63
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BU of 8i63 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form III
分子名称: 1,2-ETHANEDIOL, BARBITURIC ACID, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I62
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BU of 8i62 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form I
分子名称: 1,2-ETHANEDIOL, BARBITURIC ACID, CHLORIDE ION, ...
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I65
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BU of 8i65 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid), Form I
分子名称: 1,2-ETHANEDIOL, 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I6A
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BU of 8i6a by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Orotic acid, Form III
分子名称: 1,2-ETHANEDIOL, OROTIC ACID, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I66
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BU of 8i66 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid) and citric acid, Form I
分子名称: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid, CITRIC ACID, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I6C
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BU of 8i6c by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 6-Formyl-uracil, Form III
分子名称: 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I6D
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BU of 8i6d by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Hydroxy-2,4(1H,3H)-pyrimidinedione, Form VI
分子名称: 1,2-ETHANEDIOL, 5-oxidanyl-1~{H}-pyrimidine-2,4-dione, DI(HYDROXYETHYL)ETHER, ...
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I64
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BU of 8i64 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form II
分子名称: 1,2-ETHANEDIOL, BARBITURIC ACID, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
8I68
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BU of 8i68 by Molmil
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Uric acid, Form III
分子名称: 1,2-ETHANEDIOL, URIC ACID, Uracil-DNA glycosylase
著者Raj, P, Paul, A, Gopal, B.
登録日2023-01-27
公開日2023-07-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Eur.J.Med.Chem., 258, 2023
5UDC
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BU of 5udc by Molmil
Crystal Structure of RSV F A2 Bound to MEDI8897
分子名称: CHLORIDE ION, Fusion glycoprotein F0, MEDI8897 Fab Heavy Chain, ...
著者McLellan, J.S.
登録日2016-12-26
公開日2017-05-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
7DTS
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BU of 7dts by Molmil
Crystal structure of RNase L in complex with AC40357
分子名称: 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE, PHOSPHATE ION, Ribonuclease L, ...
著者Tang, J, Huang, H.
登録日2021-01-06
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery
J.Med.Chem., 65, 2022

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件を2024-07-10に公開中

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