9IRP
 
 | | Structure of ClpP from Staphylococcus aureus in complex with ZG297 | | Descriptor: | (6S,9aS)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, MAGNESIUM ION | | Authors: | Wei, B.Y, Wang, P.Y, Zhang, T, Yang, C.-G. | | Deposit date: | 2024-07-16 | | Release date: | 2024-10-23 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Structure-guided development of selective caseinolytic protease P agonists as antistaphylococcal agents.
Cell Rep Med, 5, 2024
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6AJI
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with Rimonabant | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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6AJF
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Drug exporters of the RND superfamily-like protein,Endolysin, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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2ONH
 | | Crystal Structure of of limonene synthase with 2-fluorolinalyl diphosphate(FLPP) | | Descriptor: | (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4S-limonene synthase, ... | | Authors: | Hyatt, D.C, Youn, B, Croteau, R, Kang, C. | | Deposit date: | 2007-01-24 | | Release date: | 2007-03-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of limonene synthase, a simple model for terpenoid cyclase catalysis.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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8WWO
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9K2C
 | | Structure of ClpP from Staphylococcus aureus in complex with ZY1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | | Authors: | Li, J.H, Wu, W, Zhang, T, Yang, C.-G. | | Deposit date: | 2024-10-17 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Guided Development of ClpP Agonists with Potent Therapeutic Activities against Staphylococcus aureus Infection.
J.Med.Chem., 68, 2025
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9K2K
 | | Structure of ClpP from Staphylococcus aureus in complex with ZY7 | | Descriptor: | (6~{S},9~{a}~{S})-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit | | Authors: | Li, J.H, Wu, W, Zhang, T, Yang, C.-G. | | Deposit date: | 2024-10-17 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structure-Guided Development of ClpP Agonists with Potent Therapeutic Activities against Staphylococcus aureus Infection.
J.Med.Chem., 68, 2025
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9K2A
 | | Structure of ClpP from Staphylococcus aureus in complex with ZY27 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | | Authors: | Wei, B.Y, Wang, P.Y, Wu, W, Zhang, T, Yang, C.-G. | | Deposit date: | 2024-10-17 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-Guided Development of ClpP Agonists with Potent Therapeutic Activities against Staphylococcus aureus Infection.
J.Med.Chem., 68, 2025
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9K2D
 | | Structure of ClpP from Staphylococcus aureus in complex with ZY39 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit | | Authors: | Wei, B.Y, Wang, P.Y, Wu, W, Zhang, T, Yang, C.-G. | | Deposit date: | 2024-10-17 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Guided Development of ClpP Agonists with Potent Therapeutic Activities against Staphylococcus aureus Infection.
J.Med.Chem., 68, 2025
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9K2B
 | | Structure of ClpP from Staphylococcus aureus in complex with ZY18 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-~{N}-[(2~{S})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | | Authors: | Wei, B.Y, Wang, P.Y, Wu, W, Zhang, T, Yang, C.-G. | | Deposit date: | 2024-10-17 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Guided Development of ClpP Agonists with Potent Therapeutic Activities against Staphylococcus aureus Infection.
J.Med.Chem., 68, 2025
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2ONG
 | | Crystal Structure of of limonene synthase with 2-fluorogeranyl diphosphate (FGPP). | | Descriptor: | (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4S-limonene synthase, ... | | Authors: | Hyatt, D.C, Youn, B, Croteau, R, Kang, C. | | Deposit date: | 2007-01-23 | | Release date: | 2007-03-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of limonene synthase, a simple model for terpenoid cyclase catalysis.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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7BWR
 | | Mycobacterium smegmatis arabinosyltransferase complex EmbB2-AcpM2 in substrate DPA bound asymmetric "active state" | | Descriptor: | CALCIUM ION, Integral membrane indolylacetylinositol arabinosyltransferase EmbB, Meromycolate extension acyl carrier protein, ... | | Authors: | Gao, R.G, Zhang, L, Wang, Q, Rao, Z.H. | | Deposit date: | 2020-04-15 | | Release date: | 2020-05-27 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM snapshots of mycobacterial arabinosyltransferase complex EmbB2-AcpM2.
Protein Cell, 11, 2020
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3BYV
 | | Crystal structure of Toxoplasma gondii specific rhoptry antigen kinase domain | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Rhoptry kinase | | Authors: | Wernimont, A.K, Lunin, V.V, Yang, C, Lew, J, Kozieradzki, I, Lin, Y.H, Sun, X, Khuu, C, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Sibley, D, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-16 | | Release date: | 2008-01-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Embo J., 28, 2009
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6AJG
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109 | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, DODECYL-BETA-D-MALTOSIDE, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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6AJJ
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with ICA38 | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | Deposit date: | 2018-08-27 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.794 Å) | | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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8G9Q
 | | Tricomplex of Compound-1, KRAS G12C, and CypA | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-02-21 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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8G9P
 | | Tricomplex of RMC-4998, KRAS G12C, and CypA | | Descriptor: | (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-02-21 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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4I2X
 | | Crystal structure of Signal Regulatory Protein gamma (SIRP-gamma) in complex with FabOX117 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, FabOX117 heavy chain, ... | | Authors: | Nettleship, J.E, Ren, J, Stuart, D.I, Owens, R.J, Oxford Protein Production Facility (OPPF) | | Deposit date: | 2012-11-23 | | Release date: | 2013-12-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal structure of signal regulatory protein gamma (SIRP gamma) in complex with an antibody Fab fragment.
Bmc Struct.Biol., 13, 2013
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8K4F
 | | DHODH in complex with compound A0 | | Descriptor: | 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine, 6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione, ACETATE ION, ... | | Authors: | Jian, L, Sun, Q. | | Deposit date: | 2023-07-18 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery and Optimization of Novel h DHODH Inhibitors for the Treatment of Inflammatory Bowel Disease.
J.Med.Chem., 66, 2023
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7VMD
 | | Crystal structure of a hydrolases Ple628 from marine microbial consortium | | Descriptor: | CALCIUM ION, hydrolase Ple628 | | Authors: | Wu, P, Zhao, Y.P, Li, Z.S, Ingrid, M.C, Lara, P, Gao, J, Han, X, Li, Q, Basak, O, Liu, W.D, Wei, R. | | Deposit date: | 2021-10-08 | | Release date: | 2022-08-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Molecular and Biochemical Differences of the Tandem and Cold-Adapted PET Hydrolases Ple628 and Ple629, Isolated From a Marine Microbial Consortium.
Front Bioeng Biotechnol, 10, 2022
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7VKA
 | | Crystal Structure of GH3.6 in complex with an inhibitor | | Descriptor: | ADENOSINE MONOPHOSPHATE, GLYCEROL, Indole-3-acetic acid-amido synthetase GH3.6, ... | | Authors: | Wang, N, Luo, M, Bao, H, Huang, H. | | Deposit date: | 2021-09-29 | | Release date: | 2022-08-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Chemical genetic screening identifies nalacin as an inhibitor of GH3 amido synthetase for auxin conjugation.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7VPA
 | | Crystal structure of Ple629 from marine microbial consortium | | Descriptor: | hydrolase Ple629 | | Authors: | Wu, P, Zhao, Y.P, Li, Z.S, Ingrid, M.C, Lara, P, Gao, J, Han, X, Li, Q, Basak, O, Liu, W.D, Wei, R. | | Deposit date: | 2021-10-15 | | Release date: | 2022-08-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Molecular and Biochemical Differences of the Tandem and Cold-Adapted PET Hydrolases Ple628 and Ple629, Isolated From a Marine Microbial Consortium.
Front Bioeng Biotechnol, 10, 2022
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8YZR
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8YZZ
 | | The structure of HLA-A*2402 complex with peptide from SARS-CoV-2 S448-456 NYNYLYRLF(Prototype) | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, Spike protein S1 | | Authors: | Shang, B.L, Zhang, J.N, Tian, J.M, Liu, J. | | Deposit date: | 2024-04-08 | | Release date: | 2025-01-29 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | T cell immune evasion by SARS-CoV-2 JN.1 escapees targeting two cytotoxic T cell epitope hotspots.
Nat.Immunol., 26, 2025
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8Z07
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