5QQ5
 
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with PKTTA024495b | | Descriptor: | 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ACETATE ION, Farnesyl diphosphate synthase, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5W44
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7a (SRI-29770) | | Descriptor: | 2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-06-09 | | Release date: | 2018-01-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
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5UNN
 | | Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate reductase SMc02828 (SmGhrA) from Sinorhizobium meliloti in apo form | | Descriptor: | CHLORIDE ION, GLYCEROL, NADPH-dependent glyoxylate/hydroxypyruvate reductase | | Authors: | Shabalin, I.G, LaRowe, C, Kutner, J, Gasiorowska, O.A, Handing, K.B, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2017-01-31 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies.
Biochemistry, 57, 2018
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3B2Z
 | | Crystal Structure of ADAMTS4 (apo form) | | Descriptor: | ADAMTS-4, CALCIUM ION, ZINC ION | | Authors: | Mosyak, L, Stahl, M, Somers, W. | | Deposit date: | 2007-10-19 | | Release date: | 2007-12-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5.
Protein Sci., 17, 2008
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5V57
 | | 3.0A SYN structure of the multi-domain human smoothened receptor in complex with TC114 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, FLAVIN MONONUCLEOTIDE, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, ... | | Authors: | Zhang, X, Zhao, F, Wu, Y, Yang, J, Han, G.W, Zhao, S, Ishchenko, A, Ye, L, Lin, X, Ding, K, Dharmarajan, V, Griffin, P.R, Gati, C, Nelson, G, Hunter, M.S, Hanson, M.A, Cherezov, V, Stevens, R.C, Tan, W, Tao, H, Xu, F. | | Deposit date: | 2017-03-13 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
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3AS1
 | | Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with chelerythrine | | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, Chitinase A, GLYCEROL | | Authors: | Pantoom, S, Vetter, I.R, Prinz, H, Suginta, W. | | Deposit date: | 2010-12-09 | | Release date: | 2011-04-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
J.Biol.Chem., 286, 2011
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5QPQ
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000631a | | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, SULFATE ION, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5QQ8
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000563a | | Descriptor: | 3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione, ACETATE ION, Farnesyl diphosphate synthase, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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5V9Z
 | | RNA hairpin structure containing 2-MeImpG analogue bound | | Descriptor: | 5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine, RNA (25-MER), RNA (5'-R(P*GP*CP*AP*CP*CP*UP*CP*A)-3') | | Authors: | Zhang, W, Szostak, J.W. | | Deposit date: | 2017-03-24 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structural Rationale for the Enhanced Catalysis of Nonenzymatic RNA Primer Extension by a Downstream Oligonucleotide.
J. Am. Chem. Soc., 140, 2018
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5QPL
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000464a | | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, N-[(2S)-2-hydroxypropyl]-N'-phenylurea, ... | | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | Deposit date: | 2019-04-04 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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7KQN
 | | Ternary complex of TERT (telomerase reverse transcriptase) with RNA template, DNA primer, an incoming dGTP and a downstream hybrid duplex | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Choi, W.S, Weng, P.J, Yang, W. | | Deposit date: | 2020-11-17 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Flexibility of telomerase in binding the RNA template and DNA telomeric repeat.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3P33
 | | Insulin fibrillation is the Janus face of induced fit. A chiral clamp stabilizes the native state at the expense of activity | | Descriptor: | CHLORIDE ION, Insulin, PHENOL, ... | | Authors: | Hua, Q.X, Wan, Z.L, Huang, K, Hu, S.Q, Phillip, N.F, Jia, W.H, Whittingham, J, Dodson, G.G, Katsoyannis, P.G, Weiss, M.A. | | Deposit date: | 2010-10-04 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insulin fibrillation is the Janus face of induced fit. A chiral clamp stabilizes the native state at the expense of activity
To be Published
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7FC6
 | | Crystal structure of SARS-CoV RBD and horse ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Wang, X.Q, Lan, J, Ge, J.W. | | Deposit date: | 2021-07-13 | | Release date: | 2022-07-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | Structural insights into the binding of SARS-CoV-2, SARS-CoV, and hCoV-NL63 spike receptor-binding domain to horse ACE2.
Structure, 30, 2022
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5UNG
 | | XFEL structure of human angiotensin II type 2 receptor (Orthorhombic form) in complex with compound 1 (N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl] methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of Type-2 angiotensin II receptor and Soluble cytochrome b562, N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide, ... | | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | | Deposit date: | 2017-01-30 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
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5W5E
 | | Re-refinement of the pyocin tube structure | | Descriptor: | FIIR2 protein | | Authors: | Wang, F, Zheng, W, Taylor, N.M, Guerrero-Ferreira, R.C, Leiman, P.G, Egelman, E.H. | | Deposit date: | 2017-06-15 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Refined Cryo-EM Structure of the T4 Tail Tube: Exploring the Lowest Dose Limit.
Structure, 25, 2017
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3AXX
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4Q1S
 | | Yeast 20S proteasome in Complex with Kendomycin | | Descriptor: | (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one, Probable proteasome subunit alpha type-7, Proteasome subunit alpha type-1, ... | | Authors: | Beck, P, Heinemeyer, W, Spaeth, A, Elnakady, Y, Mueller, R, Groll, M. | | Deposit date: | 2014-04-04 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Interactions of the natural product kendomycin and the 20S proteasome.
J.Mol.Biol., 426, 2014
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3MBY
 | | Ternary complex of DNA Polymerase BETA with template base A and 8oxodGTP in the active site with a dideoxy terminated primer | | Descriptor: | 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Batra, V.K, Beard, W.A, Hou, E.W, Pedersen, L.C, Prasad, R, Wilson, S.H. | | Deposit date: | 2010-03-26 | | Release date: | 2010-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mutagenic conformation of 8-oxo-7,8-dihydro-2'-dGTP in the confines of a DNA polymerase active site.
Nat.Struct.Mol.Biol., 17, 2010
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1JQU
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5V54
 | | Crystal structure of 5-HT1B receptor in complex with methiothepin | | Descriptor: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine, 5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B | | Authors: | Yin, W.C, Zhou, X.E, Yang, D, de Waal, P, Wang, M.T, Dai, A, Cai, X, Huang, C.Y, Liu, P, Yin, Y, Liu, B, Caffrey, M, Melcher, K, Xu, Y, Wang, M.W, Xu, H.E, Jiang, Y. | | Deposit date: | 2017-03-13 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | A common antagonistic mechanism for class A GPCRs revealed by the structure of the human 5-HT1B serotonin receptor bound to an antagonist
Cell Discov, 2018
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5OLW
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4TTC
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5ZCD
 | | Crystal structure of Alpha-glucosidase in complex with maltotriose | | Descriptor: | Alpha-glucosidase, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Kato, K, Saburi, W, Yao, M. | | Deposit date: | 2018-02-16 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Function and structure of GH13_31 alpha-glucosidase with high alpha-(1→4)-glucosidic linkage specificity and transglucosylation activity.
FEBS Lett., 592, 2018
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3TV6
 | | Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor | | Descriptor: | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C, Sturgis, H.L, Wu, W.-I. | | Deposit date: | 2011-09-19 | | Release date: | 2011-10-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
ACS Med Chem Lett, 2, 2011
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5OTE
 | | MRCK beta in complex with BDP-00008900 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2017-08-21 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Cancer Res., 78, 2018
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