3O2V
 
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1JLG
 | | CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH UC-781 | | Descriptor: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, HIV-1 RT A-chain, HIV-1 RT B-chain | | Authors: | Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2001-07-16 | | Release date: | 2001-10-03 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
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4M3P
 | | Betaine-Homocysteine S-Methyltransferase from Homo sapiens complexed with Homocysteine | | Descriptor: | 2-AMINO-4-MERCAPTO-BUTYRIC ACID, Betaine--homocysteine S-methyltransferase 1, POTASSIUM ION, ... | | Authors: | Koutmos, M, Yamada, K, Mladkova, J, Paterova, J, Diamond, C.E, Tryon, K, Jungwirth, P, Garrow, T.A, Jiracek, J. | | Deposit date: | 2013-08-06 | | Release date: | 2014-06-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Specific potassium ion interactions facilitate homocysteine binding to betaine-homocysteine S-methyltransferase.
Proteins, 82, 2014
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6EXJ
 | | PDZ domain from rat Shank3 bound to the C terminus of somatostatin receptor subtype 2 | | Descriptor: | SH3 and multiple ankyrin repeat domains protein 3, SSTR2 | | Authors: | Ponna, S.K, Keller, C, Ruskamo, S, Myllykoski, M, Boeckers, T.M, Kursula, P. | | Deposit date: | 2017-11-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for PDZ domain interactions in the post-synaptic density scaffolding protein Shank3.
J. Neurochem., 145, 2018
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1EZQ
 | | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR128515 | | Descriptor: | 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER, CALCIUM ION, COAGULATION FACTOR XA | | Authors: | Maignan, S, Guilloteau, J.P, Pouzieux, S, Choi-Sledeski, Y.M, Becker, M.R, Klein, S.I, Ewing, W.R, Pauls, H.W, Spada, A.P, Mikol, V. | | Deposit date: | 2000-05-11 | | Release date: | 2000-09-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of human factor Xa complexed with potent inhibitors.
J.Med.Chem., 43, 2000
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6GLT
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5EIJ
 | | Carbonic Anhydrase II in complex with Sulfonamide Inhibitor | | Descriptor: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | | Deposit date: | 2015-10-29 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111.
Bioorg. Med. Chem., 24, 2016
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6EY9
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6GMM
 | | Crystal structure of Helicobacter pylori adhesin LabA | | Descriptor: | adhesin LabA | | Authors: | Paraskevopoulou, V, Overman, R.C, Stolnik, S, Winkler, S, Gellert, P, Falcone, F.H, Schimpl, M. | | Deposit date: | 2018-05-27 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural and binding characterization of the LacdiNAc-specific adhesin (LabA; HopD) exodomain from Helicobacter pylori
Current Research in Structural Biology, 2021
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6EZH
 | | Torpedo californica AChE in complex with indolic multi-target directed ligand | | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | | Deposit date: | 2017-11-15 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase.
Eur J Med Chem, 162, 2018
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1JOF
 | | Neurospora crassa 3-carboxy-cis,cis-mucoante lactonizing enzyme | | Descriptor: | BETA-MERCAPTOETHANOL, CARBOXY-CIS,CIS-MUCONATE CYCLASE, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID), ... | | Authors: | Kajander, T, Merckel, M.C, Thompson, A, Deacon, A.M, Mazur, P, Kozarich, J.W, Goldman, A. | | Deposit date: | 2001-07-28 | | Release date: | 2002-04-12 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of Neurospora crassa 3-carboxy-cis,cis-muconate lactonizing enzyme, a beta propeller cycloisomerase.
Structure, 10, 2002
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5EP4
 | | Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Shah, T, Selcuk, H.B, Jeffrey, P.D, Hughson, F.M. | | Deposit date: | 2015-11-11 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO.
Plos Biol., 14, 2016
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6ADY
 | | Crystal structure of the Zika virus NS3 helicase (ADP-Mn2+ complex, form 2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, Serine protease NS3 | | Authors: | Fang, J, Lu, G, Gong, P. | | Deposit date: | 2018-08-02 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic Snapshots of the Zika Virus NS3 Helicase Help Visualize the Reactant Water Replenishment.
ACS Infect Dis, 5, 2019
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6F6R
 | | Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide | | Descriptor: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION | | Authors: | Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. | | Deposit date: | 2017-12-06 | | Release date: | 2018-05-02 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
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6H6O
 | | UbiJ-SCP2 Ubiquinone synthesis protein | | Descriptor: | (2S)-2-hydroxybutanedioic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | | Deposit date: | 2018-07-28 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone.
Cell Chem Biol, 26, 2019
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1F0S
 | | Crystal Structure of Human Coagulation Factor XA Complexed with RPR208707 | | Descriptor: | CALCIUM ION, COAGULATION FACTOR XA, THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE | | Authors: | Maignan, S, Guilloteau, J.P, Pouzieux, S, Choi-Sledeski, Y.M, Becker, M.R, Klein, S.I, Ewing, W.R, Pauls, H.W, Spada, A.P, Mikol, V. | | Deposit date: | 2000-05-17 | | Release date: | 2000-09-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of human factor Xa complexed with potent inhibitors.
J.Med.Chem., 43, 2000
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6F1D
 | | CUB2 domain of C1r | | Descriptor: | CALCIUM ION, Complement C1r subcomponent, SODIUM ION | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6F79
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1F1V
 | | ANAEROBIC SUBSTRATE COMPLEX OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM ARTHROBACTER GLOBIFORMIS. (COMPLEX WITH 3,4-DIHYDROXYPHENYLACETATE) | | Descriptor: | 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID, HOMOPROTOCATECHUATE 2,3-DIOXYGENASE, MANGANESE (II) ION | | Authors: | Vetting, M.W, Lipscomb, J.D, Wackett, L.P, Que Jr, L, Ohlendorf, D.H. | | Deposit date: | 2000-05-20 | | Release date: | 2003-06-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic comparison of manganese- and iron-dependent homoprotocatechuate 2,3-dioxygenases.
J.Bacteriol., 186, 2004
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6F7T
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2IHB
 | | Crystal structure of the heterodimeric complex of human RGS10 and activated Gi alpha 3 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(k) subunit alpha, MAGNESIUM ION, ... | | Authors: | Soundararajan, M, Turnbull, A.P, Papagrigoriou, E, Pike, A.C.W, Bunkoczi, G, Ugochukwu, E, Gorrec, F, von Delft, F, Weigelt, J, Edwards, A, Arrowsmith, C, Sundstrom, M, Doyle, D.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-09-26 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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5YIA
 | | Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... | | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | | Deposit date: | 2017-10-03 | | Release date: | 2018-07-11 | | Last modified: | 2019-05-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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6AFN
 | | Crystal structure of class A b-lactamase, PenL, variant Cys69Tyr, from Burkholderia thailandensis, in complex with ceftazidime-like boronic acid | | Descriptor: | Beta-lactamase, GLYCEROL, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE | | Authors: | Cao, T.-P, Choi, J.M, Lee, S.H. | | Deposit date: | 2018-08-08 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Non-catalytic-Region Mutations Conferring Transition of Class A beta-Lactamases Into ESBLs.
Front Mol Biosci, 2020
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5EMW
 | | Crystal structure of the palmitoylated human TEAD3 transcription factor | | Descriptor: | CALCIUM ION, Transcriptional enhancer factor TEF-5 | | Authors: | Noland, C.L, Gierke, S, Schnier, P.D, Murray, J, Sandoval, W.N, Sagolla, M, Dey, A, Hannoush, R.N, Fairbrother, W.J, Cunningham, C.N. | | Deposit date: | 2015-11-06 | | Release date: | 2015-12-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Palmitoylation of TEAD Transcription Factors Is Required for Their Stability and Function in Hippo Pathway Signaling.
Structure, 24, 2016
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4MIT
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