7MBO
 
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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8DZT
 | | Crystal structure of human Sar1aH79G mutant | | Descriptor: | CALCIUM ION, GTP-binding protein SAR1a, GUANOSINE-5',3'-TETRAPHOSPHATE, ... | | Authors: | Huang, Q. | | Deposit date: | 2022-08-08 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The alarmone ppGpp selectively inhibits the isoform A of the human small GTPase Sar1.
Proteins, 91, 2023
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8E83
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8E0A
 | | Crystal structure of human Sar1b | | Descriptor: | GTP-binding protein SAR1b, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION | | Authors: | Huang, Q. | | Deposit date: | 2022-08-08 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | The alarmone ppGpp selectively inhibits the isoform A of the human small GTPase Sar1.
Proteins, 91, 2023
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8E0D
 | | Crystal structure of human Sar1bE140D | | Descriptor: | GTP-binding protein SAR1b, GUANOSINE-5',3'-TETRAPHOSPHATE | | Authors: | Huang, Q. | | Deposit date: | 2022-08-08 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | The alarmone ppGpp selectively inhibits the isoform A of the human small GTPase Sar1.
Proteins, 91, 2023
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7TXE
 | | Plasmodium falciparum Cyt c2 DSD | | Descriptor: | Cytochrome c2, HEME C | | Authors: | Hill, C.P, Wienkers, H.J, Whitby, F.G. | | Deposit date: | 2022-02-08 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites
Proc Natl Acad Sci U S A, 120, 2023
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8J9B
 | | LnaB-actin binary complex | | Descriptor: | Actin gamma 1, Type IV secretion protein Dot | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2023-05-03 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Structure of Legionella effector LnaB-actin binary complex
To Be Published
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6KX2
 | | Crystal structure of GDP bound RhoA protein | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2019-09-09 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion.
Adv Sci, 7, 2020
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6AG9
 | | Crystal structure of uPA in complex with 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2- carboxamide | | Descriptor: | 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide, SULFATE ION, Urokinase-type plasminogen activator | | Authors: | Buckley, B, Jiang, L.G, Majed, H, Huang, M.D, Kelso, M, Ranson, M. | | Deposit date: | 2018-08-09 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | uPA-HMA
To Be Published
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7U2V
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8E0H
 | | Crystal structure of human Sar1aD104/D140A double mutant | | Descriptor: | GTP-binding protein SAR1a, GUANOSINE-5',3'-TETRAPHOSPHATE | | Authors: | Huang, Q. | | Deposit date: | 2022-08-09 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The alarmone ppGpp selectively inhibits the isoform A of the human small GTPase Sar1.
Proteins, 91, 2023
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8DZO
 | | Crystal structure of human Sar1T39N mutant | | Descriptor: | CALCIUM ION, GTP-binding protein SAR1a, GUANOSINE-5',3'-TETRAPHOSPHATE, ... | | Authors: | Huang, Q. | | Deposit date: | 2022-08-08 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The alarmone ppGpp selectively inhibits the isoform A of the human small GTPase Sar1.
Proteins, 91, 2023
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5K2N
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6AC2
 | | Crystal Structure of HEWL at pH 2.2 | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | Seyedarabi, A, Seraj, Z. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies.
Sci Rep, 9, 2019
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8EA0
 | | CryoEM structure of miniGq-coupled hM3R in complex with iperoxo (local refinement) | | Descriptor: | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium, CHOLESTEROL HEMISUCCINATE, Muscarinic acetylcholine receptor M3 | | Authors: | Zhang, S, Fay, J.F, Roth, B.L. | | Deposit date: | 2022-08-27 | | Release date: | 2022-11-30 | | Last modified: | 2022-12-21 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Molecular basis for selective activation of DREADD-based chemogenetics.
Nature, 612, 2022
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6KX3
 | | Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA, prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2019-09-09 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion.
Adv Sci, 7, 2020
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6KZS
 | | Crystal structure of cytochrome P450mel 107F1 in complex with heme and imidazole | | Descriptor: | Cytochrome P-450, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hou, X.D, Rao, Y.J, Icyishaka, P, Li, C.X, Lou, J.L. | | Deposit date: | 2019-09-25 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Crystallization and X-ray analysis of cytochrome P450mel 107F1 with biaryl coupling reactivity
To Be Published
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5K5J
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7MPH
 | | GRB2 SH2 Domain with Compound 7 | | Descriptor: | (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid, 1,2-ETHANEDIOL, Growth factor receptor-bound protein 2, ... | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-05-04 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain.
Bioorg.Med.Chem.Lett., 51, 2021
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7TY1
 | | Crystal structure of apo eosinophil cationic protein (ribonuclease 3) from Macaca fascicularis (MfECP) | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, Eosinophil cationic protein, ... | | Authors: | Tran, T.T.Q, Pham, N.T.H, Calmettes, C, Doucet, N. | | Deposit date: | 2022-02-11 | | Release date: | 2023-08-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ancestral sequence reconstruction dissects structural and functional differences among eosinophil ribonucleases.
J.Biol.Chem., 300, 2024
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5K7O
 | | MicroED structure of lysozyme at 1.8 A resolution | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | de la Cruz, M.J, Hattne, J, Shi, D, Seidler, P, Rodriguez, J, Reyes, F.E, Sawaya, M.R, Cascio, D, Eisenberg, D, Gonen, T. | | Deposit date: | 2016-05-26 | | Release date: | 2017-04-05 | | Last modified: | 2018-08-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.8 Å) | | Cite: | Atomic-resolution structures from fragmented protein crystals with the cryoEM method MicroED.
Nat. Methods, 14, 2017
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6L1Z
 | | Crystal structure of CK2a1 with hematein | | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein Kinase 2 subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-10-02 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.90820944 Å) | | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6AL3
 | | Lys49 PLA2 BPII derived from the venom of Protobothrops flavoviridis. | | Descriptor: | Basic phospholipase A2 BP-II, SULFATE ION | | Authors: | Matsui, T, Kamata, S, Suzuki, A, Oda-Ueda, N, Ogawa, T, Tanaka, Y. | | Deposit date: | 2018-09-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | SDS-induced oligomerization of Lys49-phospholipase A2from snake venom.
Sci Rep, 9, 2019
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6AHH
 | | Crystal Structure of HEWL in complex with Phenylethyl alcohol (in the aroma form) after 5 hours under fibrillation conditions | | Descriptor: | 2-PHENYL-ETHANOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Seraj, Z, Seyedarabi, A. | | Deposit date: | 2018-08-18 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies.
Sci Rep, 9, 2019
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6L1A
 | | Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-09-28 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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