8RND
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![BU of 8rnd by Molmil](/molmil-images/mine/8rnd) | Cathepsin S in complex with NNPI-C10 inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cathepsin S, DI(HYDROXYETHYL)ETHER, ... | Authors: | Petruzzella, A, Lau, K, Pojer, F, Oricchio, E. | Deposit date: | 2024-01-09 | Release date: | 2024-06-05 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Antibody-peptide conjugates deliver covalent inhibitors blocking oncogenic cathepsins. Nat.Chem.Biol., 2024
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5DEG
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![BU of 5deg by Molmil](/molmil-images/mine/5deg) | Crystal structure of B*27:06 bound to the pVIPR peptide | Descriptor: | Beta-2-microglobulin, GLYCEROL, MHC class I antigen, ... | Authors: | Loll, B, Fabian, H, Hee, C.S, Huser, H, Uchanska-Ziegler, B, Ziegler, A. | Deposit date: | 2015-08-25 | Release date: | 2015-11-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Increased Conformational Flexibility of HLA-B*27 Subtypes Associated With Ankylosing Spondylitis. Arthritis Rheumatol, 68, 2016
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5DIY
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![BU of 5diy by Molmil](/molmil-images/mine/5diy) | Thermobaculum terrenum O-GlcNAc hydrolase mutant - D120N | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hyaluronidase, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | Authors: | Ostrowski, A, Gundogdu, M, Ferenbach, A.T, Lebedev, A, van Aalten, D.M.F. | Deposit date: | 2015-09-01 | Release date: | 2015-10-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Evidence for a Functional O-Linked N-Acetylglucosamine (O-GlcNAc) System in the Thermophilic Bacterium Thermobaculum terrenum. J.Biol.Chem., 290, 2015
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6DMJ
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![BU of 6dmj by Molmil](/molmil-images/mine/6dmj) | A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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5DN3
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![BU of 5dn3 by Molmil](/molmil-images/mine/5dn3) | Aurora A in complex with ATP and AA35. | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G, Huggins, D, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A. | Deposit date: | 2015-09-09 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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8T1D
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![BU of 8t1d by Molmil](/molmil-images/mine/8t1d) | Open-state cryo-EM structure of full-length human TRPV4 in complex with agonist 4a-PDD | Descriptor: | (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate, Transient receptor potential cation channel subfamily V member 4/Enhanced green fluorescent protein chimera | Authors: | Talyzina, I.A, Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2023-06-02 | Release date: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Structure of human TRPV4 in complex with GTPase RhoA. Nat Commun, 14, 2023
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8T1F
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![BU of 8t1f by Molmil](/molmil-images/mine/8t1f) | Cryo-EM structure of full-length human TRPV4 in complex with antagonist HC-067047 | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, Transient receptor potential cation channel subfamily V member 4/Enhanced green fluorescent protein chimera | Authors: | Talyzina, I.A, Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2023-06-02 | Release date: | 2023-07-05 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.49 Å) | Cite: | Structure of human TRPV4 in complex with GTPase RhoA. Nat Commun, 14, 2023
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8T1B
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![BU of 8t1b by Molmil](/molmil-images/mine/8t1b) | Cryo-EM structure of full-length human TRPV4 in apo state | Descriptor: | (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, SODIUM ION, Transient receptor potential cation channel subfamily V member 4/Enhanced green fluorescent protein chimera, ... | Authors: | Nadezhdin, K.D, Talyzina, I.A, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2023-06-02 | Release date: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure of human TRPV4 in complex with GTPase RhoA. Nat Commun, 14, 2023
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8T1C
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![BU of 8t1c by Molmil](/molmil-images/mine/8t1c) | Cryo-EM structure of human TRPV4 ankyrin repeat domain in complex with GTPase RhoA | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA, Transient receptor potential cation channel subfamily V member 4-Enhanced green fluorescent protein chimera | Authors: | Nadezhdin, K.D, Talyzina, I.A, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2023-06-02 | Release date: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3.49 Å) | Cite: | Structure of human TRPV4 in complex with GTPase RhoA. Nat Commun, 14, 2023
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8T1E
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![BU of 8t1e by Molmil](/molmil-images/mine/8t1e) | Closed-state cryo-EM structure of full-length human TRPV4 in the presence of 4a-PDD | Descriptor: | (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, SODIUM ION, Transient receptor potential cation channel subfamily V member 4,Enhanced green fluorescent protein, ... | Authors: | Talyzina, I.A, Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | Deposit date: | 2023-06-02 | Release date: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Structure of human TRPV4 in complex with GTPase RhoA. Nat Commun, 14, 2023
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9EMC
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![BU of 9emc by Molmil](/molmil-images/mine/9emc) | |
9EX1
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![BU of 9ex1 by Molmil](/molmil-images/mine/9ex1) | |
6QAV
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![BU of 6qav by Molmil](/molmil-images/mine/6qav) | Crystal structure of ULK2 in complexed with MRT68921 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, SODIUM ION, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-19 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2). Biochem.J., 476, 2019
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9BZB
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![BU of 9bzb by Molmil](/molmil-images/mine/9bzb) | Crystal structure of metallo-hydrolase-like_MBL-fold protein from Salmonella typhimurium LT2 | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, SULFATE ION, ... | Authors: | Kim, Y, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2024-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of metallo-hydrolase-like_MBL-fold protein from Salmonella typhimurium LT2 To Be Published
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8YYR
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![BU of 8yyr by Molmil](/molmil-images/mine/8yyr) | Structure of the HitB T293G mutant | Descriptor: | Putative ATP-dependent b-aminoacyl-ACP synthetase, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate | Authors: | Wang, D, Miyanaga, A, Chisuga, T, Kudo, F, Eguchi, T. | Deposit date: | 2024-04-04 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Engineering the Substrate Specificity of (S)-beta-Phenylalanine Adenylation Enzyme HitB. Chembiochem, 2024
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8YYQ
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![BU of 8yyq by Molmil](/molmil-images/mine/8yyq) | Structure of the HitB F328L mutant | Descriptor: | Putative ATP-dependent b-aminoacyl-ACP synthetase, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-cyanophenyl)propanoyl]sulfamate | Authors: | Wang, D, Miyanaga, A, Chisuga, T, Kudo, F, Eguchi, T. | Deposit date: | 2024-04-04 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Engineering the Substrate Specificity of (S)-beta-Phenylalanine Adenylation Enzyme HitB. Chembiochem, 2024
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9B71
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![BU of 9b71 by Molmil](/molmil-images/mine/9b71) | Cryo-EM structure of MraY in complex with analogue 3 | Descriptor: | (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid, MraYAA Nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase | Authors: | Hao, A, Lee, S.-Y. | Deposit date: | 2024-03-26 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Development of a natural product optimization strategy for inhibitors against MraY, a promising antibacterial target. Nat Commun, 15, 2024
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9EOU
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![BU of 9eou by Molmil](/molmil-images/mine/9eou) | |
9FEF
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![BU of 9fef by Molmil](/molmil-images/mine/9fef) | Cryo-EM structure of Trypanosoma cruzi (MDH)4-PEX5 complex | Descriptor: | Peroxisome targeting signal 1 receptor, malate dehydrogenase | Authors: | Lipinski, O, Sonani, R.R, Blat, A, Jemiola-Rzeminska, M, Patel, S.N, Sood, T, Dubin, G. | Deposit date: | 2024-05-19 | Release date: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.98 Å) | Cite: | Cryo-EM structure of Trypanosoma cruzi (MDH)4-PEX5 complex To Be Published
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9BZN
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![BU of 9bzn by Molmil](/molmil-images/mine/9bzn) | High resolution structure of class A Beta-lactamase from Bordetella bronchiseptica RB50 | Descriptor: | FORMIC ACID, SULFATE ION, class A Beta-lactamase, ... | Authors: | Maltseva, N, Kim, Y, Endres, M, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2024-05-24 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | High resolution structure of class A Beta-lactamase from Bordetella bronchiseptica RB50 To Be Published
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9BP6
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![BU of 9bp6 by Molmil](/molmil-images/mine/9bp6) | |
9FGR
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![BU of 9fgr by Molmil](/molmil-images/mine/9fgr) | SARS-CoV-2 (wuhan variant) Spike protein in complex with the single chain fragment scFv76-77 (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, scFv76-77 single chain fragment | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | Deposit date: | 2024-05-25 | Release date: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure of scFv76-77 in complex with SARS-CoV-2 Spike protein To Be Published
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8ZN2
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![BU of 8zn2 by Molmil](/molmil-images/mine/8zn2) | Structure of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with the expression tag bound in the substrate binding site of a neighbouring molecule at 2.65 A resolution. | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, PHOSPHONOACETIC ACID, ... | Authors: | Ahmad, N, Sharma, P, Bhushan, A, Sharma, S, Singh, T.P. | Deposit date: | 2024-05-25 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.651 Å) | Cite: | Structure of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with the expression tag bound in the substrate binding site of a neighbouring molecule at 2.65 A resolution. To Be Published
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9EZJ
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![BU of 9ezj by Molmil](/molmil-images/mine/9ezj) | Apo human TDO in complex with a bound inhibitor (Cpd-4) | Descriptor: | Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | Authors: | Wicki, M, Mac Sweeney, A. | Deposit date: | 2024-04-12 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.612 Å) | Cite: | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2 To Be Published
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6Q37
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![BU of 6q37 by Molmil](/molmil-images/mine/6q37) | Complex of Arginase 2 with Example 23 | Descriptor: | 1,2-ETHANEDIOL, 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide, Arginase-2, ... | Authors: | Podjarny, A.D, Van Zandt, M.C, Cousido-Siah, A. | Deposit date: | 2018-12-03 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.211 Å) | Cite: | Discovery ofN-Substituted 3-Amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic Acids as Highly Potent Third-Generation Inhibitors of Human Arginase I and II. J.Med.Chem., 62, 2019
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