6Q7N
 
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6GXQ
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335 | | Descriptor: | 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, GLYCEROL, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-06-27 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6QBC
 | | structure of anti-Mcl1 Fab | | Descriptor: | Anti-Mcl1 Fab Heavy Chain, Anti-Mcl1 Fab Light Chain | | Authors: | Luptak, J. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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8WS3
 | | Crystal structure of SARS-CoV-2 Main Protease (Mpro) with covalent inhibitor 5,8-Dihydroxy-1,4-naphthoquinone | | Descriptor: | 3C-like proteinase nsp5, 5,8-bis(oxidanyl)naphthalene-1,4-dione, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yang, Y, Wu, D. | | Deposit date: | 2023-10-16 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Covalent inhibitors of SARS-CoV-2 main protease
To Be Published
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6GNJ
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form in complex with STO1101 | | Descriptor: | 14-3-3 protein beta/alpha, 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6QDA
 | | Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000811 | | Descriptor: | 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile, Glycylpeptide N-tetradecanoyltransferase, MAGNESIUM ION, ... | | Authors: | Brannigan, J.A. | | Deposit date: | 2019-01-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
J.Med.Chem., 63, 2020
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5LEG
 | | Structure of the bacterial sex F pilus (pED208) | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, Pilin | | Authors: | Costa, T.R.D, Ilangovan, I, Ukleja, M, Redzej, A, Santini, J.M, Smith, T.K, Egelman, E.H, Waksman, G. | | Deposit date: | 2016-06-29 | | Release date: | 2016-09-28 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of the Bacterial Sex F Pilus Reveals an Assembly of a Stoichiometric Protein-Phospholipid Complex.
Cell, 166, 2016
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6QDC
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7X2Z
 | | NMR solution structure of the 1:1 complex of a pyridostatin derivative (PyPDS) bound to a G-quadruplex MYT1L | | Descriptor: | 4-(2-azanylethoxy)-N2,N6-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide, G-quadruplex DNA MYT1L | | Authors: | Liu, L.-Y, Mao, Z.-W, Liu, W. | | Deposit date: | 2022-02-26 | | Release date: | 2022-06-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Basis of Pyridostatin and Its Derivatives Specifically Binding to G-Quadruplexes.
J.Am.Chem.Soc., 144, 2022
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1AIK
 | | HIV GP41 CORE STRUCTURE | | Descriptor: | HIV-1 GP41 GLYCOPROTEIN | | Authors: | Chan, D.C, Fass, D, Berger, J.M, Kim, P.S. | | Deposit date: | 1997-04-20 | | Release date: | 1997-06-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Core structure of gp41 from the HIV envelope glycoprotein.
Cell(Cambridge,Mass.), 89, 1997
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5F00
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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7U01
 | | Structure of CD148 fibronectin type III domain 2 | | Descriptor: | Receptor-type tyrosine-protein phosphatase eta | | Authors: | Zhou, D, Zhu, J. | | Deposit date: | 2022-02-17 | | Release date: | 2023-02-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.297079 Å) | | Cite: | Structure of CD148 fibronectin type III domain 1 and 2
To Be Published
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6QI7
 | | Engineered beta-lactoglobulin: variant L39Y in complex with endogenous ligand | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactoglobulin, PALMITIC ACID | | Authors: | Loch, J.I, Siuda, M.K, Lewinski, K. | | Deposit date: | 2019-01-17 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design approach to rational site-directed mutagenesis of beta-lactoglobulin.
J.Struct.Biol., 210, 2020
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7U4C
 | | Borrelia burgdorferi HtpG N-terminal domain (1-228) in complex with BX-2819 | | Descriptor: | Chaperone protein HtpG, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | | Authors: | Kowalewski, M.E, Lietzan, A, Haystead, T, Redinbo, M.R. | | Deposit date: | 2022-02-28 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Targeting Borrelia burgdorferi HtpG with a berserker molecule, a strategy for anti-microbial development.
Cell Chem Biol, 2023
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7C29
 | | Esterase CrmE10 mutant-D178A | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Li, Z, Li, J. | | Deposit date: | 2020-05-07 | | Release date: | 2020-05-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-guided protein engineering increases enzymatic activities of the SGNH family esterases.
Biotechnol Biofuels, 13, 2020
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7X09
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with inhibitors L95 and Halofuginone | | Descriptor: | 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, BROMIDE ION, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Manickam, Y, Babbar, P, Pillai, P, Sharma, A. | | Deposit date: | 2022-02-21 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of Homo sapiens Prolyl-tRNA synthetase (HsPRS) with double inhibitors (HF and L95)
To Be Published
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8VZG
 | | Carbonic anhydrase II mutant with DRD function | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CITRATE ANION, Carbonic anhydrase 2, ... | | Authors: | Sethi, D.K. | | Deposit date: | 2024-02-11 | | Release date: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Functional regulation of membrane-bound cytokine activity in engineered T cells via drug-responsive domains derived from carbonic anhydrase 2
To Be Published
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8R2K
 | | Human Carbonic Anhydrase II in complex with 4-((2-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-yl)amino)benzenesulfonamide | | Descriptor: | 4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2023-11-06 | | Release date: | 2024-11-13 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Synthetic Approaches to Novel Human Carbonic Anhydrase Isoform Inhibitors Based on Pyrrol-2-one Moiety.
J.Med.Chem., 67, 2024
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7RLR
 | | Crystal Structure of K83A Mutant of Class D beta-lactamase from Clostridium difficile 630 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Beta-lactamase, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Rosas-Lemus, M, Jedrzejczak, R, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-07-26 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structure of K83A Mutant of Class D beta-lactamase from Clostridium difficile 630
To Be Published
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3MEQ
 | | Crystal structure of alcohol dehydrogenase from Brucella melitensis | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase, ... | | Authors: | Arakaki, T.L, Staker, B.L, Gardberg, A, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2010-03-31 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of alcohol dehydrogenase from Brucella melitensis
To be Published
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3MFW
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5ISX
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8R3U
 | | Crystal structure of DHPS in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Turnbull, A.P. | | Deposit date: | 2023-11-10 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structure of DHPS in complex with an inhibitor
To Be Published
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8QZ7
 | | Structure of human ceramide synthase 6 (CerS6) in complex with N-palmitoyl fumonisin B1 | | Descriptor: | (2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexadecanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pascoa, T.C, Pike, A.C.W, Chi, G, Stefanic, S, Quigley, A, Chalk, R, Mukhopadhyay, S.M.M, Venkaya, S, Dix, C, Moreira, T, Tessitore, A, Cole, V, Chu, A, Elkins, J.M, Pautsch, A, Schnapp, G, Carpenter, E.P, Sauer, D.B. | | Deposit date: | 2023-10-26 | | Release date: | 2024-11-13 | | Last modified: | 2025-03-26 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of the mechanism and inhibition of a human ceramide synthase.
Nat.Struct.Mol.Biol., 32, 2025
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7Y8U
 | | Crystal structure of AlbEF homolog from Quasibacillus thermotolerans | | Descriptor: | 1,2-ETHANEDIOL, AlbE homolog, AlbF homolog, ... | | Authors: | Ishida, K, Nakamura, A, Kojima, S. | | Deposit date: | 2022-06-24 | | Release date: | 2022-10-12 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the AlbEF complex involved in subtilosin A biosynthesis.
Structure, 30, 2022
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