6L8T
 
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7DSQ
 | | Overall structure of the LAT1-4F2hc bound with 3,5-diiodo-L-tyrosine | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,5-DIIODOTYROSINE, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2022-06-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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7DSN
 | | Overall structure of the LAT1-4F2hc bound with JX-119 | | Descriptor: | (2~{S})-2-azanyl-7-[[2-(1,3-benzoxazol-2-yl)phenyl]methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2022-06-29 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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7DSK
 | | Overall structure of the LAT1-4F2hc bound with JX-075 | | Descriptor: | (2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, R.H, Li, Y.N, Zhang, Y.Y, Zhong, X.Y, Zhou, Q. | | Deposit date: | 2020-12-31 | | Release date: | 2021-03-10 | | Last modified: | 2022-06-29 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Mechanism of substrate transport and inhibition of the human LAT1-4F2hc amino acid transporter.
Cell Discov, 7, 2021
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5LBW
 | | Structure of the human quinone reductase 2 (NQO2) in complex with volitinib | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | | Authors: | Schneider, S, Medard, G, Kuester, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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7DAF
 | | IXA in complex with tubulin | | Descriptor: | (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wu, C, Wang, Y. | | Deposit date: | 2020-10-16 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | High-resolution X-ray structure of three microtubule-stabilizing agents in complex with tubulin provide a rationale for drug design.
Biochem.Biophys.Res.Commun., 534, 2021
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7DAD
 | | EPD in complex with tubulin | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Wang, Y, Wu, C. | | Deposit date: | 2020-10-16 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | High-resolution X-ray structure of three microtubule-stabilizing agents in complex with tubulin provide a rationale for drug design.
Biochem.Biophys.Res.Commun., 534, 2021
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7DAE
 | | EPB in complex with tubulin | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE, CALCIUM ION, ... | | Authors: | Wu, C, Wang, Y. | | Deposit date: | 2020-10-16 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | High-resolution X-ray structure of three microtubule-stabilizing agents in complex with tubulin provide a rationale for drug design.
Biochem.Biophys.Res.Commun., 534, 2021
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7D4P
 | | Structure of human TRPC5 in complex with clemizole | | Descriptor: | (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole, ... | | Authors: | Chen, L, Song, K, Wei, M, Guo, W. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-31 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis for human TRPC5 channel inhibition by two distinct inhibitors.
Elife, 10, 2021
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7DEO
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Spike protein S1, ... | | Authors: | Fu, D, Zhang, G, Li, X, Rao, Z, Guo, Y. | | Deposit date: | 2020-11-04 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
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7D4Q
 | | Structure of human TRPC5 in complex with HC-070 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione, CALCIUM ION, ... | | Authors: | Chen, L, Song, K, Wei, M, Guo, W. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-31 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structural basis for human TRPC5 channel inhibition by two distinct inhibitors.
Elife, 10, 2021
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7D5U
 | | BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-28 | | Release date: | 2021-03-31 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D5A
 | | Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D2V
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D5B
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7DET
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody scFv | | Authors: | Wang, Y, Zhang, G, Li, X, Rao, Z, Guo, Y. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
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6LH1
 | | Crystal structure of a cysteine-pair mutant (Y113C-P190C) of a bacterial bile acid transporter trapped in an outward-facing conformation | | Descriptor: | 2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CITRIC ACID, Transporter, ... | | Authors: | Wang, X, Lyu, Y, Ji, Y, Sun, Z, Zhou, X. | | Deposit date: | 2019-12-06 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.861 Å) | | Cite: | An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter.
Acta Crystallogr D Struct Biol, 77, 2021
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7D2X
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7DFL
 | | Cryo-EM structure of histamine H1 receptor Gq complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(q) subunit alpha, ... | | Authors: | He, Y, Xia, R, Wang, N, Xu, Z. | | Deposit date: | 2020-11-09 | | Release date: | 2021-03-31 | | Last modified: | 2021-04-21 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of the human histamine H 1 receptor/G q complex.
Nat Commun, 12, 2021
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6LI2
 | | Crystal structure of GPR52 ligand free form with rubredoxin fusion | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera of G-protein coupled receptor 52 and Rubredoxin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Luo, Z.P, Lin, X, Xu, F, Han, G.W. | | Deposit date: | 2019-12-10 | | Release date: | 2020-02-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
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7DEU
 | | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody scFv | | Authors: | Zhang, Z, Zhang, G, Li, X, Rao, Z, Guo, Y. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
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5LBZ
 | | Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib | | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Medard, G, Kuster, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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5LBY
 | | Structure of the human quinone reductase 2 (NQO2) in complex with crenolanib | | Descriptor: | 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Medard, G, Kuester, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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6LJ4
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04146 | | Descriptor: | (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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6LJV
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | 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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