7QGA
 
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8RB6
 | | Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol, Aldo-keto reductase family 1 member C3, ... | | Authors: | Frydenvang, K, Mirza, O.A. | | Deposit date: | 2023-12-03 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer.
Eur.J.Med.Chem., 268, 2024
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6HR5
 | | Structure of the S1_25 family sulfatase module of the rhamnosidase FA22250 from Formosa agariphila | | Descriptor: | Alpha-L-rhamnosidase/sulfatase (GH78), CALCIUM ION | | Authors: | Roret, T, Prechoux, A, Czjzek, M, Michel, G. | | Deposit date: | 2018-09-26 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.912 Å) | | Cite: | A marine bacterial enzymatic cascade degrades the algal polysaccharide ulvan.
Nat.Chem.Biol., 15, 2019
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7QGO
 | | Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III) | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Strater, N. | | Deposit date: | 2021-12-09 | | Release date: | 2022-02-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
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8RDK
 | | Crystal structure of human Haspin (GSG2) kinase bound to MD420 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline, Serine/threonine-protein kinase haspin, ... | | Authors: | Kraemer, A, Defois, M, Giraud, F, Moreau, P, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-12-08 | | Release date: | 2024-03-06 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
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6HAR
 | | Crystal structure of Mesotrypsin in complex with APPI-M17C/I18F/F34C | | Descriptor: | 1,2-ETHANEDIOL, Amyloid-beta A4 protein, CALCIUM ION, ... | | Authors: | Shahar, A, Cohen, I, Radisky, E, Papo, N. | | Deposit date: | 2018-08-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.497 Å) | | Cite: | Disulfide engineering of human Kunitz-type serine protease inhibitors enhances proteolytic stability and target affinity toward mesotrypsin.
J.Biol.Chem., 294, 2019
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6ZCX
 | | SYK Kinase domain in complex with azabenzimidazole inhibitor 18 | | Descriptor: | Tyrosine-protein kinase SYK, ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide | | Authors: | Read, J.A. | | Deposit date: | 2020-06-12 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 18
To Be Published
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7ZOU
 | | Crystal structure of Synechocystis halorhodopsin (SyHR), Cl-pumping mode, ground state | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, EICOSANE, ... | | Authors: | Kovalev, K, Bukhdruker, S, Astashkin, R, Vaganova, S, Gordeliy, V. | | Deposit date: | 2022-04-26 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural insights into light-driven anion pumping in cyanobacteria.
Nat Commun, 13, 2022
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6GKR
 | | Crystal structure of branched-chain amino acid aminotransferase from Thermobaculum terrenum in PLP-form (holo-form) | | Descriptor: | ACETATE ION, Branched-chain-amino-acid aminotransferase, CHLORIDE ION, ... | | Authors: | Boyko, K.M, Bezsudnova, E.Y, Nikolaeva, A.Y, Zeifman, Y.S, Rakitina, T.V, Popov, V.O. | | Deposit date: | 2018-05-21 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Biochemical and structural insights into PLP fold type IV transaminase from Thermobaculum terrenum.
Biochimie, 158, 2018
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7MNG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | | Descriptor: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2021-04-30 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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6R1L
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5UL0
 | | S. CEREVISIAE CYP51 COMPLEXED WITH VT-1161 | | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ... | | Authors: | Tyndall, J.D, Keniya, M.V, Sabherwal, M, Monk, B.C. | | Deposit date: | 2017-01-23 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Azole Resistance Reduces Susceptibility to the Tetrazole Antifungal VT-1161.
Antimicrob.Agents Chemother., 63, 2019
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6QW1
 | | The Transcriptional Regulator PrfA-L140F mutant from Listeria Monocytogenes | | Descriptor: | ISOPROPYL ALCOHOL, Listeriolysin positive regulatory factor A, SODIUM ION | | Authors: | Hall, M, Grundstrom, C, Hansen, S, Brannstrom, K, Johansson, J, Sauer-Eriksson, A.E. | | Deposit date: | 2019-03-05 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | A Novel Growth-Based Selection Strategy Identifies New Constitutively Active Variants of the Major Virulence Regulator PrfA in Listeria monocytogenes.
J.Bacteriol., 202, 2020
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6ZCQ
 | | SYK Kinase domain in complex with diamine inhibitor 5 | | Descriptor: | 7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Read, J.A. | | Deposit date: | 2020-06-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | SYK Kinase domain in complex with diamine inhibitor 5
To Be Published
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6QW9
 | | Crystal structure of KPC-2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6CMP
 | | Closed structure of inactive SHP2 mutant C459E | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Padua, R.A.P, Sun, Y, Marko, I, Pitsawong, W, Kern, D. | | Deposit date: | 2018-03-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanism of activating mutations and allosteric drug inhibition of the phosphatase SHP2.
Nat Commun, 9, 2018
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6ZCS
 | | SYK Kinase domain in complex with azabenzimidazole inhibitor 3 | | Descriptor: | (3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine, Tyrosine-protein kinase SYK | | Authors: | Read, J.A. | | Deposit date: | 2020-06-12 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 3
To Be Published
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6ZCR
 | | SYK Kinase domain in complex with azabenzimidazole inhibitor 7 | | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, Tyrosine-protein kinase SYK | | Authors: | Read, J.A, Patel, J. | | Deposit date: | 2020-06-12 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 7
To Be Published
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8RKS
 | | Structure of VPS29-VPS35 bound to the LFa motif R21 of Fam21. | | Descriptor: | Vacuolar protein sorting-associated protein 29, Vacuolar protein sorting-associated protein 35, WASH complex subunit 2A | | Authors: | Romano-Moreno, M, Astorga-Simon, E.N, Rojas, A.L, Hierro, A. | | Deposit date: | 2023-12-30 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Retromer-mediated recruitment of the WASH complex involves discrete interactions between VPS35, VPS29, and FAM21.
Protein Sci., 33, 2024
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6ZC0
 | | SYK Kinase domain in complex with azabenzimidazole inhibitor 2b | | Descriptor: | Tyrosine-protein kinase SYK, ~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine | | Authors: | Read, J.A. | | Deposit date: | 2020-06-09 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 2b
To Be Published
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5FMR
 | | crIFT52 N-terminal domain | | Descriptor: | INTRAFLAGELLAR TRANSPORT PROTEIN COMPONENT IFT52, SULFATE ION | | Authors: | Mourao, A, Vetter, M, Lorentzen, E. | | Deposit date: | 2015-11-09 | | Release date: | 2016-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Intraflagellar Transport Proteins 172, 80, 57, 54, 38, and 20 Form a Stable Tubulin-Binding Ift-B2 Complex.
Embo J., 35, 2016
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6D2E
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8RHF
 | | Lytic Transglycosylase MltD of Pseudomonas aeruginosa bound to the Natural Product Bulgecin A, with two LysM domains | | Descriptor: | 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE, DI(HYDROXYETHYL)ETHER, LysM peptidoglycan-binding domain-containing protein, ... | | Authors: | Miguel-Ruano, V, Hermoso, J.A. | | Deposit date: | 2023-12-15 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of lytic transglycosylase MltD of Pseudomonas aeruginosa, a target for the natural product bulgecin A.
Int.J.Biol.Macromol., 267, 2024
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6HSY
 | | Two-phospholipid-bound crystal structure of the substrate-binding protein Ttg2D from Pseudomonas aeruginosa | | Descriptor: | GLYCEROL, Phospholipid PG(16:0/cy17:0), SULFATE ION, ... | | Authors: | Costenaro, L, Conchillo-Sole, O, Daura, X. | | Deposit date: | 2018-10-02 | | Release date: | 2019-10-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The Pseudomonas aeruginosa substrate-binding protein Ttg2D functions as a general glycerophospholipid transporter across the periplasm.
Commun Biol, 4, 2021
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7MM1
 | | PTP1B in complex with TCS401 by Native S-SAD at Room Temperature | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | | Deposit date: | 2021-04-29 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
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