5G1P
 
 | | Aspartate transcarbamoylase domain of human CAD bound to carbamoyl phosphate | | Descriptor: | CAD PROTEIN, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER | | Authors: | Ruiz-Ramos, A, Grande-Garcia, A, Moreno-Morcillo, M.D, Ramon-Maiques, S. | | Deposit date: | 2016-03-29 | | Release date: | 2016-06-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
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5WEX
 | | Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors | | Descriptor: | 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Angeli, A, Tanini, D, Peat, T.S, Di Cesare Mannelli, L, Bartolucci, G, Capperucci, A, Ghelardini, C, Supuran, C.T, Carta, F. | | Deposit date: | 2017-07-10 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.
ACS Med Chem Lett, 8, 2017
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5WCB
 | | Katanin hexamer in the ring conformation | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Meiotic spindle formation protein mei-1 | | Authors: | Zehr, E.A, Szyk, A, Piszczek, G, Szczesna, E, Zuo, X, Roll-Mecak, A. | | Deposit date: | 2017-06-29 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (6 Å) | | Cite: | Katanin spiral and ring structures shed light on power stroke for microtubule severing.
Nat. Struct. Mol. Biol., 24, 2017
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5WRT
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3L2L
 | | X-ray Crystallographic Analysis of Pig Pancreatic Alpha-Amylase with Limit Dextrin and Oligosaccharide | | Descriptor: | CALCIUM ION, CHLORIDE ION, Pancreatic alpha-amylase, ... | | Authors: | Larson, S.B, Day, J.S, McPherson, A. | | Deposit date: | 2009-12-15 | | Release date: | 2010-04-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | X-ray crystallographic analyses of pig pancreatic alpha-amylase with limit dextrin, oligosaccharide, and alpha-cyclodextrin.
Biochemistry, 49, 2010
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5GVL
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS182 | | Descriptor: | (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5GVM
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS557 | | Descriptor: | 2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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3L2M
 | | X-ray Crystallographic Analysis of Pig Pancreatic Alpha-Amylase with Alpha-cyclodextrin | | Descriptor: | CALCIUM ION, CHLORIDE ION, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), ... | | Authors: | Larson, S.B, Day, J.S, McPherson, A. | | Deposit date: | 2009-12-15 | | Release date: | 2010-04-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | X-ray crystallographic analyses of pig pancreatic alpha-amylase with limit dextrin, oligosaccharide, and alpha-cyclodextrin.
Biochemistry, 49, 2010
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5GVK
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS256 | | Descriptor: | 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5X19
 | | CO bound cytochrome c oxidase at 100 micro sec after pump laser irradiation to release CO from O2 reduction center | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T. | | Deposit date: | 2017-01-25 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase.
Sci Adv, 3, 2017
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5X1F
 | | CO bound cytochrome c oxidase without pump laser irradiation at 278K | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T. | | Deposit date: | 2017-01-25 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase.
Sci Adv, 3, 2017
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5WRX
 | | VG13P structure in LPS | | Descriptor: | analogue peptide VG13P | | Authors: | Datta, A, Bhunia, A. | | Deposit date: | 2016-12-04 | | Release date: | 2017-05-10 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural and Dynamic Insights into a Glycine-Mediated Short Analogue of a Designed Peptide in Lipopolysaccharide Micelles: Correlation Between Compact Structure and Anti-Endotoxin Activity.
Biochemistry, 56, 2017
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5X70
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5ZHP
 | | M3 muscarinic acetylcholine receptor in complex with a selective antagonist | | Descriptor: | (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium, CITRIC ACID, HEXAETHYLENE GLYCOL, ... | | Authors: | Liu, H, Hofmann, J, Fish, I, Schaake, B, Eitel, K, Bartuschat, A, Kaindl, J, Rampp, H, Banerjee, A, Hubner, H, Clark, M.J, Vincent, S.G, Fisher, J, Heinrich, M, Hirata, K, Liu, X, Sunahara, R.K, Shoichet, B.K, Kobilka, B.K, Gmeiner, P. | | Deposit date: | 2018-03-13 | | Release date: | 2018-11-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7BLD
 | | BAZ2A bromodomain in complex with compound UZH23 | | Descriptor: | 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical probes in the BAZ2A bromodomain
to be published
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7BL9
 | | BAZ2A bromodomain in complex with GSK2801 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Chemical probes in the BAZ2A bromodomain
to be published
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6TS8
 | | Chaetomium thermophilum UDP-Glucose Glucosyl Transferase (UGGT) double cysteine mutant G177C/A786C. | | Descriptor: | UDP-glucose-glycoprotein glucosyltransferase-like protein | | Authors: | Roversi, P, Zitzmann, N, Ibba, R, Hensen, M, Chandran, A. | | Deposit date: | 2019-12-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (4.6 Å) | | Cite: | Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose: Glycoprotein glucosyltransferase.
Structure, 29, 2021
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7BLA
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6TMJ
 | | Cryo-EM structure of Toxoplasma gondii mitochondrial ATP synthase dimer, rotor-stator model | | Descriptor: | ATP synthase subunit delta, ATP synthase subunit epsilon, ATP synthase subunit gamma, ... | | Authors: | Muhleip, A, Kock Flygaard, R, Amunts, A. | | Deposit date: | 2019-12-04 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | ATP synthase hexamer assemblies shape cristae of Toxoplasma mitochondria.
Nat Commun, 12, 2021
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6TMI
 | | Cryo-EM structure of Toxoplasma gondii mitochondrial ATP synthase dimer, peripheral stalk model | | Descriptor: | ATP synthase subunit alpha, ATPTG12, Oligomycin sensitivity conferring protein (OSCP), ... | | Authors: | Muhleip, A, Kock Flygaard, R, Amunts, A. | | Deposit date: | 2019-12-04 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | ATP synthase hexamer assemblies shape cristae of Toxoplasma mitochondria.
Nat Commun, 12, 2021
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6HS1
 | | EthR2 in complex with compound 9 (BDM76060) | | Descriptor: | (1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6TMG
 | | Cryo-EM structure of Toxoplasma gondii mitochondrial ATP synthase dimer, membrane region model | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, ATPTG1, ... | | Authors: | Muhleip, A, Kock Flygaard, R, Amunts, A. | | Deposit date: | 2019-12-04 | | Release date: | 2020-12-16 | | Last modified: | 2021-01-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | ATP synthase hexamer assemblies shape cristae of Toxoplasma mitochondria.
Nat Commun, 12, 2021
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2YK9
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-26 | | Release date: | 2011-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
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6LD2
 | | Zika NS5 polymerase domain | | Descriptor: | (1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid, RNA-directed RNA polymerase NS5, ZINC ION | | Authors: | El Sahili, A, Lescar, J. | | Deposit date: | 2019-11-20 | | Release date: | 2020-08-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase.
J.Virol., 94, 2020
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7OLX
 | | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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