8SH3
 
 | | Pendrin in complex with iodide | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, IODIDE ION, ... | | Authors: | Wang, L, Hoang, A, Zhou, M. | | Deposit date: | 2023-04-13 | | Release date: | 2024-02-07 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Mechanism of anion exchange and small-molecule inhibition of pendrin.
Nat Commun, 15, 2024
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8SGW
 | | Pendrin in complex with chloride | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHLORIDE ION, CHOLESTEROL, ... | | Authors: | Wang, L, Hoang, A, Zhou, M. | | Deposit date: | 2023-04-13 | | Release date: | 2024-02-07 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Mechanism of anion exchange and small-molecule inhibition of pendrin.
Nat Commun, 15, 2024
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8SHC
 | | Pendrin in complex with Niflumic acid | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID, CHLORIDE ION, ... | | Authors: | Wang, L, Hoang, A, Zhou, M. | | Deposit date: | 2023-04-13 | | Release date: | 2024-02-07 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Mechanism of anion exchange and small-molecule inhibition of pendrin.
Nat Commun, 15, 2024
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8SIE
 | | Pendrin in complex with bicarbonate | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, BICARBONATE ION, CHOLESTEROL, ... | | Authors: | Wang, L, Hoang, A, Zhou, M. | | Deposit date: | 2023-04-16 | | Release date: | 2024-02-07 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Mechanism of anion exchange and small-molecule inhibition of pendrin.
Nat Commun, 15, 2024
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7PH4
 | | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position T68C | | Descriptor: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, ATP-dependent lipid A-core flippase, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
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6OS0
 | | Structure of synthetic nanobody-stabilized angiotensin II type 1 receptor bound to angiotensin II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensinogen, CHLORIDE ION, ... | | Authors: | Wingler, L.M, Staus, D.P, Skiba, M.A, McMahon, C, Kleinhenz, A.L.W, Lefkowitz, R.J, Kruse, A.C. | | Deposit date: | 2019-05-01 | | Release date: | 2020-02-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Angiotensin and biased analogs induce structurally distinct active conformations within a GPCR.
Science, 367, 2020
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8SCC
 | | Crystal Structure of L-galactose 1-dehydrogenase de Myrciaria dubia | | Descriptor: | L-galactose dehydrogenase | | Authors: | Santillan, J.A.V, Cabrejos, D.A.L, Pereira, H.M, Gomez, J.C.C, Garratt, R.C. | | Deposit date: | 2023-04-05 | | Release date: | 2024-03-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural insights into the Smirnoff-Wheeler pathway for vitamin C production in the Amazon fruit camu-camu.
J.Exp.Bot., 75, 2024
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5M9U
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8UEB
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 30 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-30 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
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7RB5
 | | Room temperature structure of hAChE in complex with substrate analog 4K-TMA | | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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8UDM
 | | Crystal structure of SARS-CoV-2 3CL protease with inhibitor 16 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide, 3C-like proteinase nsp5 | | Authors: | Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2023-09-28 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
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8P3D
 | | Full length structure of TcMIP with bound inhibitor NJS224. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide, SODIUM ION, peptidylprolyl isomerase | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-17 | | Release date: | 2024-06-12 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.
J.Med.Chem., 68, 2025
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6RY6
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8P42
 | | Full length structure of TcMIP with bound inhibitor NJS227. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Macrophage infectivity potentiator | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-19 | | Release date: | 2024-06-12 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.
J.Med.Chem., 68, 2025
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5KP4
 | | Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to 19-nortestosterone | | Descriptor: | (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one, Steroid Delta-isomerase | | Authors: | Wu, Y, Boxer, S.G. | | Deposit date: | 2016-07-01 | | Release date: | 2016-09-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.706 Å) | | Cite: | A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase.
J.Am.Chem.Soc., 138, 2016
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8S9K
 | | Structure of dimeric FAM111A SPD S541A Mutant | | Descriptor: | GLYCEROL, Serine protease FAM111A | | Authors: | Palani, S, Alvey, J.A, Cong, A.T.Q, Schellenberg, M.J, Machida, Y. | | Deposit date: | 2023-03-29 | | Release date: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Dimerization-dependent serine protease activity of FAM111A prevents replication fork stalling at topoisomerase 1 cleavage complexes.
Nat Commun, 15, 2024
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1A5E
 | | SOLUTION NMR STRUCTURE OF TUMOR SUPPRESSOR P16INK4A, 18 STRUCTURES | | Descriptor: | TUMOR SUPPRESSOR P16INK4A | | Authors: | Byeon, I.-J.L, Li, J, Ericson, K, Selby, T.L, Tevelev, A, Kim, H.-J, O'Maille, P, Tsai, M.-D. | | Deposit date: | 1998-02-13 | | Release date: | 1999-08-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Tumor suppressor p16INK4A: determination of solution structure and analyses of its interaction with cyclin-dependent kinase 4.
Mol.Cell, 1, 1998
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5NEK
 | | Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with acetazolamide | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, ACETATE ION, Peptidoglycan N-acetylglucosamine deacetylase, ... | | Authors: | Andreou, A, Giastas, P, Eliopoulos, E.E. | | Deposit date: | 2017-03-10 | | Release date: | 2018-02-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.057 Å) | | Cite: | Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Biochemistry, 57, 2018
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6OUG
 | | Structure of drug-resistant V27A mutant of the influenza M2 proton channel bound to spiroadamantyl amine inhibitor, TM + cytosolic helix construct | | Descriptor: | (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine, Matrix protein 2 | | Authors: | Thomaston, J.L, Liu, L, DeGrado, W.F. | | Deposit date: | 2019-05-04 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | X-ray Crystal Structures of the Influenza M2 Proton Channel Drug-Resistant V27A Mutant Bound to a Spiro-Adamantyl Amine Inhibitor Reveal the Mechanism of Adamantane Resistance.
Biochemistry, 59, 2020
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7RNK
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-29 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RMZ
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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9O8W
 | | Crystal structure of an MKP5 mutant, Y435F, in complex with an allosteric inhibitor | | Descriptor: | 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10, SULFATE ION | | Authors: | Manjula, R, Bennett, A.M, Lolis, E. | | Deposit date: | 2025-04-16 | | Release date: | 2025-07-30 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase.
Nat Commun, 16, 2025
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9NSB
 | | Crystal structure of an MKP5 allosteric loop mutant, S446G, in complex with an allosteric inhibitor | | Descriptor: | 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Manjula, R, Bennett, A.M, Lolis, E. | | Deposit date: | 2025-03-16 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of an MKP5 allosteric loop mutant, S446G, in complex with an allosteric inhibitor
To Be Published
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8X74
 | | Crystal structure of ZmHSL1A complexed with mesotrione | | Descriptor: | 2-OXOGLUTARIC ACID, 2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione, 2-oxoglutarate (2OG) and Fe(II)-dependent oxygenase superfamily protein, ... | | Authors: | Lin, H.-Y, Dong, J, Yang, G.-F. | | Deposit date: | 2023-11-22 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | An artificially evolved gene for herbicide-resistant rice breeding.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8X6Q
 | | Crystal structure of OsHSL1 L204F/F298L/I335F complexed with 2-acetyl-cyclohexane-2,4-dione | | Descriptor: | 2-OXOGLUTARIC ACID, 2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one, COBALT (II) ION, ... | | Authors: | Lin, H.-Y, Dong, J, Yang, G.-F. | | Deposit date: | 2023-11-21 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | An artificially evolved gene for herbicide-resistant rice breeding.
Proc.Natl.Acad.Sci.USA, 121, 2024
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