6PUK
| Structure of human MAIT A-F7 TCR in complex with human MR1-JYM72 | 分子名称: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol, ACETATE ION, Beta-2-microglobulin, ... | 著者 | Awad, W, Keller, A.N, Rossjohn, J. | 登録日 | 2019-07-18 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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6PUM
| Structure of human MAIT A-F7 TCR in complex with human MR1-2'D-5-OP-RU | 分子名称: | 1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol, Beta-2-microglobulin, GLYCEROL, ... | 著者 | Awad, W, Keller, A.N, Rossjohn, J. | 登録日 | 2019-07-18 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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6PUL
| Structure of human MAIT A-F7 TCR in complex with human MR1 3'D-5-OP-RU | 分子名称: | 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol, ACETATE ION, Beta-2-microglobulin, ... | 著者 | Awad, W, Keller, A.N, Rossjohn, J. | 登録日 | 2019-07-18 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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6PUE
| Structure of human MAIT A-F7 TCR in complex with human MR1-4'D-5-OP-RU | 分子名称: | 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol, Beta-2-microglobulin, GLYCEROL, ... | 著者 | Awad, W, Rossjohn, J. | 登録日 | 2019-07-18 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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8IT9
| Co-crystal structure of FTO bound to 22 | 分子名称: | 2-OXOGLUTARIC ACID, 2-[(2,6-diethyl-4-pyridin-4-yl-phenyl)amino]-6-(1,4-oxazepan-4-ylmethyl)benzoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO | 著者 | Yang, C.-G, Gan, J.H. | 登録日 | 2023-03-22 | 公開日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Rational Design of RNA Demethylase FTO Inhibitors with Enhanced Antileukemia Drug-Like Properties. J.Med.Chem., 66, 2023
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7O70
| KRasG12C ligand complex | 分子名称: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | 著者 | Phillips, C. | 登録日 | 2021-04-12 | 公開日 | 2022-04-20 | 最終更新日 | 2022-05-25 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7O83
| KRasG12C ligand complex | 分子名称: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Phillips, C, Breed, J. | 登録日 | 2021-04-14 | 公開日 | 2022-04-20 | 最終更新日 | 2022-05-25 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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6U25
| CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | 分子名称: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | 著者 | Sack, J. | 登録日 | 2019-08-19 | 公開日 | 2019-11-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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7OO7
| KRasG12C ligand complex | 分子名称: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | 著者 | Phillips, C. | 登録日 | 2021-05-26 | 公開日 | 2022-04-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7ONS
| PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | 分子名称: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | 登録日 | 2021-05-25 | 公開日 | 2021-09-15 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7ONT
| PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | 分子名称: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | 登録日 | 2021-05-25 | 公開日 | 2021-09-15 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.853 Å) | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7ONR
| PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | 分子名称: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | 登録日 | 2021-05-25 | 公開日 | 2021-09-15 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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4RIW
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6WJ5
| Structure of human TRPA1 in complex with inhibitor GDC-0334 | 分子名称: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | 著者 | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | 登録日 | 2020-04-11 | 公開日 | 2021-02-17 | 最終更新日 | 2024-05-29 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment. J.Exp.Med., 218, 2021
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7OVB
| L. pneumophila Type IV Coupling Complex (T4CC) with density for DotY N-terminal and middle domains | 分子名称: | DotY, DotZ, IcmJ (DotN), ... | 著者 | Mace, K, Meir, A, Lukoyanova, N, Waksman, G. | 登録日 | 2021-06-14 | 公開日 | 2021-12-01 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (3.61 Å) | 主引用文献 | Proteins DotY and DotZ modulate the dynamics and localization of the type IVB coupling complex of Legionella pneumophila. Mol.Microbiol., 117, 2022
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5VLR
| CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR | 分子名称: | 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Sack, J.S. | 登録日 | 2017-04-26 | 公開日 | 2017-06-07 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders. J. Med. Chem., 60, 2017
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6NJS
| Stat3 Core in complex with compound SD36 | 分子名称: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2019-01-04 | 公開日 | 2019-12-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo. Cancer Cell, 36, 2019
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6NUQ
| Stat3 Core in complex with compound SI109 | 分子名称: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2019-02-01 | 公開日 | 2019-12-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo. Cancer Cell, 36, 2019
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6JE9
| Crystal structure of Nme1Cas9-sgRNA dimer mediated by double protein inhibitor AcrIIC3 monomers | 分子名称: | AcrIIC3, CRISPR-associated endonuclease Cas9, sgRNA | 著者 | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | 登録日 | 2019-02-04 | 公開日 | 2019-11-06 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (3.46 Å) | 主引用文献 | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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1NJB
| THYMIDYLATE SYNTHASE | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | 著者 | Finer-Moore, J, Stroud, R.M. | 登録日 | 1996-01-23 | 公開日 | 1996-10-14 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase. Biochemistry, 35, 1996
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1NJA
| THYMIDYLATE SYNTHASE, MUTATION, N229C WITH 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (DCMP) | 分子名称: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | 著者 | Finer-Moore, J, Stroud, R.M. | 登録日 | 1996-01-23 | 公開日 | 1996-07-11 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase. Biochemistry, 35, 1996
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1NJD
| THYMIDYLATE SYNTHASE, MUTATION, N229D WITH 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | 著者 | Finer-Moore, J, Stroud, R.M. | 登録日 | 1996-01-23 | 公開日 | 1996-07-11 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase. Biochemistry, 35, 1996
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1NJC
| THYMIDYLATE SYNTHASE, MUTATION, N229D WITH 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (DCMP) | 分子名称: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | 著者 | Finer-Moore, J, Stroud, R.M. | 登録日 | 1996-01-23 | 公開日 | 1996-07-11 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase. Biochemistry, 35, 1996
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6YB2
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6YB0
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