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5LL4
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BU of 5ll4 by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide
Descriptor: 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-26
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
5IFU
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BU of 5ifu by Molmil
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with Glyburide
Descriptor: 1,2-ETHANEDIOL, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, CHLORIDE ION, ...
Authors:Dranow, D.M, Hewitt, S.N, Abendroth, J, Structural Genomics Consortium (SGC)
Deposit date:2016-02-26
Release date:2016-11-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 3, 2017
7FY7
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BU of 7fy7 by Molmil
Crystal Structure of human FABP4 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=26.3725 microM
Descriptor: 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
Authors:Ehler, A, Benz, J, Obst, U, Ning, R, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-13
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
7SZ9
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BU of 7sz9 by Molmil
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C16:1-crypto Acyl Carrier Protein, AcpP
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 1, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide, ...
Authors:Mindrebo, J.T, Chen, A, Noel, J.P, Burkart, M.D.
Deposit date:2021-11-26
Release date:2022-11-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mechanism-based cross-linking probes capture the Escherichia coli ketosynthase FabB in conformationally distinct catalytic states.
Acta Crystallogr D Struct Biol, 78, 2022
5MIM
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BU of 5mim by Molmil
Xray structure of human furin bound with the 2,5-dideoxystreptamine derived small molecule inhibitor 1n
Descriptor: 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine, CALCIUM ION, CHLORIDE ION, ...
Authors:Dahms, S.O, Guan-Sheng, J, Than, M.E.
Deposit date:2016-11-28
Release date:2017-05-10
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Studies Revealed Active Site Distortions of Human Furin by a Small Molecule Inhibitor.
ACS Chem. Biol., 12, 2017
8RG8
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BU of 8rg8 by Molmil
High pH (8.0) nitrite-bound MSOX movie series dataset 1 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [0.68 MGy]
Descriptor: COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ...
Authors:Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S.
Deposit date:2023-12-13
Release date:2024-07-24
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
5IFD
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BU of 5ifd by Molmil
Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to follow on fragment EBSI-4721 1-(4-fluorophenyl)-1H-imidazole
Descriptor: 1-(4-fluorophenyl)-1H-imidazole, DIMETHYL SULFOXIDE, Polymerase acidic protein
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-02-25
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Fragment screening by STD NMR identifies novel site binders against influenza A virus polymerase PA
To Be Published
7G15
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BU of 7g15 by Molmil
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(c(cc1)Cl)Cl with IC50=6.03742 microM
Descriptor: (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
Authors:Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-13
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
5LPK
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BU of 5lpk by Molmil
Crystal structure of the bromodomain of human EP300 bound to the inhibitor XDM1
Descriptor: 1,2-ETHANEDIOL, Histone acetyltransferase p300, SULFATE ION, ...
Authors:Huegle, M, Wohlwend, D.
Deposit date:2016-08-13
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Angew. Chem. Int. Ed. Engl., 56, 2017
6ZSA
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BU of 6zsa by Molmil
Human mitochondrial ribosome bound to mRNA, A-site tRNA and P-site tRNA
Descriptor: 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ...
Authors:Aibara, S, Singh, V, Modelska, A, Amunts, A.
Deposit date:2020-07-15
Release date:2020-10-21
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structural basis of mitochondrial translation.
Elife, 9, 2020
3JVS
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BU of 3jvs by Molmil
Characterization of the Chk1 allosteric inhibitor binding site
Descriptor: 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide, Serine/threonine-protein kinase Chk1
Authors:Chen, P.
Deposit date:2009-09-17
Release date:2009-10-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Characterization of the CHK1 allosteric inhibitor binding site.
Biochemistry, 48, 2009
6C1K
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BU of 6c1k by Molmil
HypoPP mutant with ligand1
Descriptor: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GUANIDINE, Ion transport protein, ...
Authors:Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M.
Deposit date:2018-01-04
Release date:2018-05-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
7D6B
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BU of 7d6b by Molmil
Crystal structure of Oryza sativa Os4BGlu18 monolignol beta-glucosidase with delta-gluconolactone
Descriptor: Beta-glucosidase 18, D-glucono-1,5-lactone, GLYCEROL, ...
Authors:Baiya, S, Pengthaisong, S, Ketudat Cairns, J.R.
Deposit date:2020-09-29
Release date:2021-01-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural analysis of rice Os4BGlu18 monolignol beta-glucosidase.
Plos One, 16, 2021
8RFV
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BU of 8rfv by Molmil
High pH (8.0) as-isolated MSOX movie series dataset 1 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [0.41 MGy]
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, COPPER (II) ION, Copper-containing nitrite reductase, ...
Authors:Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S.
Deposit date:2023-12-13
Release date:2024-07-24
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
5MMR
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BU of 5mmr by Molmil
Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine bound
Descriptor: ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ...
Authors:Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D.
Deposit date:2016-12-12
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5LXS
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BU of 5lxs by Molmil
Tubulin-KS-1-199-32 complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Prota, A.E, Steinmetz, M.O.
Deposit date:2016-09-22
Release date:2017-09-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis of Microtubule Stabilization by Discodermolide.
Chembiochem, 18, 2017
8OGI
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BU of 8ogi by Molmil
Structure of native human eosinophil peroxidase
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Pfanzagl, V, Obinger, C.
Deposit date:2023-03-20
Release date:2024-01-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.547 Å)
Cite:Posttranslational modification and heme cavity architecture of human eosinophil peroxidase-insights from first crystal structure and biochemical characterization.
J.Biol.Chem., 299, 2023
5V7C
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BU of 5v7c by Molmil
Crystal structure of LARP1-unique domain DM15 bound 5'TOP RNA sequence
Descriptor: La-related protein 1, RNA (5'-R(*CP*UP*UP*UP*UP*CP*CP*G)-3')
Authors:Berman, A.J, Lahr, R.M, Al-Ashtal, H.A.
Deposit date:2017-03-20
Release date:2017-04-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:La-related protein 1 (LARP1) binds the mRNA cap, blocking eIF4F assembly on TOP mRNAs.
Elife, 6, 2017
5ZA1
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BU of 5za1 by Molmil
Ligand complex of RORgt LBD
Descriptor: 1,2-ETHANEDIOL, 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide, DIMETHYLFORMAMIDE, ...
Authors:Yamamoto, S, Yamaguchi, H.
Deposit date:2018-02-06
Release date:2018-10-31
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (ROR gamma t) inhibitor, S18-000003.
Bioorg. Med. Chem. Lett., 28, 2018
5UIO
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BU of 5uio by Molmil
structure of DHFR with bound DAP, p-ABG and NADP
Descriptor: BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FORMIC ACID, ...
Authors:Pedersen, L.C, London, R.E.
Deposit date:2017-01-14
Release date:2017-11-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.929 Å)
Cite:A Structural Basis for Biguanide Activity.
Biochemistry, 56, 2017
6BUN
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BU of 6bun by Molmil
Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica
Descriptor: 1,3-PROPANDIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Shi, K, Aihara, H.
Deposit date:2017-12-11
Release date:2019-06-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystal structures of Moorella thermoacetica cyanuric acid hydrolase reveal conformational flexibility and asymmetry important for catalysis.
Plos One, 14, 2019
5BUV
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BU of 5buv by Molmil
X-ray structure of WbcA from Yersinia enterocolitica
Descriptor: 1,2-ETHANEDIOL, 6-AMINOPYRIMIDIN-2(1H)-ONE, PHOSPHATE ION, ...
Authors:Holden, H.M, Salinger, A.J, Brown, H.A, Thoden, J.B.
Deposit date:2015-06-04
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Biochemical studies on WbcA, a sugar epimerase from Yersinia enterocolitica.
Protein Sci., 24, 2015
6VH6
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BU of 6vh6 by Molmil
Crystal structure of Epstein-Barr Virus Nuclear Antigen-1, EBNA1, bound to fragment
Descriptor: 4-hydroxy-6-methyl-2H-1-benzopyran-2-one, Epstein-Barr nuclear antigen 1
Authors:Messick, T.E, Lieberman, P.M.
Deposit date:2020-01-09
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Biophysical Screens Identify Fragments That Bind to the Viral DNA-Binding Proteins EBNA1 and LANA.
Molecules, 25, 2020
7ABG
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BU of 7abg by Molmil
Human pre-Bact-1 spliceosome
Descriptor: 116 kDa U5 small nuclear ribonucleoprotein component, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE, Cell division cycle 5-like protein, ...
Authors:Townsend, C, Kastner, B, Leelaram, M.N, Bertram, K, Stark, H, Luehrmann, R.
Deposit date:2020-09-07
Release date:2020-12-23
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (7.8 Å)
Cite:Mechanism of protein-guided folding of the active site U2/U6 RNA during spliceosome activation.
Science, 370, 2020
8RO1
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BU of 8ro1 by Molmil
Structure of the C. elegans Intron Lariat Spliceosome double-primed for disassembly (ILS'')
Descriptor: CWF19-like protein 1 homolog, CWF19-like protein 2 homolog, Cell division cycle 5-like protein, ...
Authors:Vorlaender, M.K, Rothe, P, Plaschka, C.
Deposit date:2024-01-11
Release date:2024-08-07
Last modified:2024-08-21
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Mechanism for the initiation of spliceosome disassembly.
Nature, 632, 2024

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