8JTZ
| hOCT1 in complex with spironolactone in outward facing partially occluded conformation | 分子名称: | SPIRONOLACTONE, Solute carrier family 22 member 1 | 著者 | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | 登録日 | 2023-06-22 | 公開日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.27 Å) | 主引用文献 | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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7N4N
| BACE-2 in complex with ligand 36 | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | 著者 | Shaffer, P.L. | 登録日 | 2021-06-04 | 公開日 | 2021-10-06 | 最終更新日 | 2021-10-27 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. J.Med.Chem., 64, 2021
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7N66
| BACE-1 in complex with ligand 12 | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Shaffer, P.L. | 登録日 | 2021-06-07 | 公開日 | 2021-10-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. J.Med.Chem., 64, 2021
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8JTT
| hOCT1 in complex with metformin in outward occluded conformation | 分子名称: | Metformin, Solute carrier family 22 member 1 | 著者 | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | 登録日 | 2023-06-22 | 公開日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.87 Å) | 主引用文献 | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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8DZM
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6L04
| Crystal structure of uPA_H99Y in complex with 31F | 分子名称: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide, Urokinase-type plasminogen activator | 著者 | Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. | 登録日 | 2019-09-26 | 公開日 | 2020-09-30 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Crystal structure of uPA_H99Y in complex with 31F To Be Published
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6LJX
| Crystal structure of human FABP4 in complex with a novel inhibitor | 分子名称: | 2-phenylazanylbenzoic acid, Fatty acid-binding protein, adipocyte | 著者 | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | 登録日 | 2019-12-17 | 公開日 | 2020-04-15 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation. J.Med.Chem., 63, 2020
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6L13
| Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | 分子名称: | 2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine, Serine/threonine-protein kinase pim-1 | 著者 | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | 登録日 | 2019-09-27 | 公開日 | 2020-05-27 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60, 2020
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6BDM
| Crystal structure of human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2017-10-23 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay Mol. Pharm., 2017
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8ECR
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5IBD
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8OF5
| Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP | 分子名称: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Miles, J.A, Hammond, K.L.R, Bayliss, R. | 登録日 | 2023-03-14 | 公開日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP To Be Published
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6LAS
| the wildtype SAM-VI riboswitch bound to SAM | 分子名称: | RNA (55-MER), S-ADENOSYLMETHIONINE, U1 small nuclear ribonucleoprotein A | 著者 | Ren, A, Sun, A. | 登録日 | 2019-11-13 | 公開日 | 2020-01-01 | 実験手法 | X-RAY DIFFRACTION (2.708 Å) | 主引用文献 | SAM-VI riboswitch structure and signature for ligand discrimination. Nat Commun, 10, 2019
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7MXJ
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6BFD
| BACE crystal structure with hydroxy pyrrolidine inhibitor | 分子名称: | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, Beta-secretase 1, GLYCEROL | 著者 | Timm, D.E. | 登録日 | 2017-10-26 | 公開日 | 2017-11-15 | 最終更新日 | 2017-12-27 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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7MXK
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6BFW
| BACE crystal structure with hydroxy morpholine inhibitor | 分子名称: | Beta-secretase 1, GLYCEROL, N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | 著者 | Timm, D.E. | 登録日 | 2017-10-27 | 公開日 | 2017-11-15 | 最終更新日 | 2017-12-27 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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8JTY
| hOCT1 in complex with nb5660 in inward facing partially open 2 conformation | 分子名称: | Solute carrier family 22 member 1, nanobody 56 | 著者 | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | 登録日 | 2023-06-22 | 公開日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.26 Å) | 主引用文献 | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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6L5V
| Carbonmonoxy human hemoglobin C in the R quaternary structure at 95 K: Light (2 min) | 分子名称: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | 著者 | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | 登録日 | 2019-10-24 | 公開日 | 2020-02-19 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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8E0G
| Re-refined model of active mu-opioid receptor (PDB 5c1m) as an adduct with BU72 | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ... | 著者 | Munro, T.A. | 登録日 | 2022-08-09 | 公開日 | 2023-10-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Reanalysis of a mu opioid receptor crystal structure reveals a covalent adduct with BU72. Bmc Biol., 21, 2023
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5IHG
| The X-ray structure of the adduct formed in the reaction between hen egg white lysozyme a compound I, a platin(II) compound containing a O, S bidentate ligand | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | 著者 | Ferraro, G, Merlino, A. | 登録日 | 2016-02-29 | 公開日 | 2016-12-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Platinum(ii) O,S complexes as potential metallodrugs against Cisplatin resistance. Dalton Trans, 45, 2016
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5IHN
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6L69
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8JTV
| hOCT1 in complex with metformin in inward occluded conformation | 分子名称: | Metformin, Solute carrier family 22 member 1 | 著者 | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | 登録日 | 2023-06-22 | 公開日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.77 Å) | 主引用文献 | Structural insights into human organic cation transporter 1 transport and inhibition. Cell Discov, 10, 2024
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7UGB
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