6H54
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![BU of 6h54 by Molmil](/molmil-images/mine/6h54) | CRYSTAL STRUCTURE OF BOVINE HSC70(AA1-554)E213A/D214A IN COMPLEX WITH INHIBITOR VER155008 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, GLYCEROL, ... | Authors: | Plank, C, Zehe, M, Grimm, C, Sotriffer, C. | Deposit date: | 2018-07-23 | Release date: | 2019-08-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Combined In-Solution Fragment Screening and Crystallographic Binding-Mode Analysis with a Two-Domain Hsp70 Construct. Acs Chem.Biol., 2024
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7O6R
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![BU of 7o6r by Molmil](/molmil-images/mine/7o6r) | |
7ODI
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![BU of 7odi by Molmil](/molmil-images/mine/7odi) | |
7ODB
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![BU of 7odb by Molmil](/molmil-images/mine/7odb) | Crystal structure of bovine Hsc70(aa1-554)E213A/D214A in complex with triazine-derivative | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-methyl-5-sulfanylidene-2H-1,2,4-triazin-3-one, GLYCEROL, ... | Authors: | Zehe, M, Grimm, C, Sotriffer, C. | Deposit date: | 2021-04-29 | Release date: | 2022-06-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.662 Å) | Cite: | Combined In-Solution Fragment Screening and Crystallographic Binding-Mode Analysis with a Two-Domain Hsp70 Construct. Acs Chem.Biol., 2024
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7ODD
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![BU of 7odd by Molmil](/molmil-images/mine/7odd) | |
7PLK
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![BU of 7plk by Molmil](/molmil-images/mine/7plk) | |
6YUR
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![BU of 6yur by Molmil](/molmil-images/mine/6yur) | Crystal structure of S. aureus FabI inhibited by SKTS1 | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Weinrich, J.D, Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | Deposit date: | 2020-04-27 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infect Dis., 7, 2021
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6YUU
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![BU of 6yuu by Molmil](/molmil-images/mine/6yuu) | Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Weinrich, J.D, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | Deposit date: | 2020-04-27 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infect Dis., 7, 2021
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6QH3
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6QHK
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7ZTL
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![BU of 7ztl by Molmil](/molmil-images/mine/7ztl) | |
6HSN
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![BU of 6hsn by Molmil](/molmil-images/mine/6hsn) | Crystal structure of the ternary complex of GephE-ADP-GABA(A) receptor derived peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione), ACETATE ION, ... | Authors: | Kasaragod, V.B, Schindelin, H. | Deposit date: | 2018-10-01 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins. Neuron, 101, 2019
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6HSO
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![BU of 6hso by Molmil](/molmil-images/mine/6hso) | Crystal structure of the ternary complex of GephE-ADP-Glycine receptor derived peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), ACETATE ION, ... | Authors: | Kasaragod, V.B, Schindelin, H. | Deposit date: | 2018-10-01 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins. Neuron, 101, 2019
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7PUX
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![BU of 7pux by Molmil](/molmil-images/mine/7pux) | Structure of p97 N-D1(L198W) in complex with Fragment TROLL2 | Descriptor: | (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol, ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bothe, S, Schindelin, H. | Deposit date: | 2021-10-01 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Fragment screening using biolayer interferometry reveals ligands targeting the SHP-motif binding site of the AAA+ ATPase p97 Commun Chem, 5, 2022
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5L6H
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![BU of 5l6h by Molmil](/molmil-images/mine/5l6h) | Uba1 in complex with Ub-ABPA3 covalent adduct | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Misra, M, Schindelin, H. | Deposit date: | 2016-05-30 | Release date: | 2017-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme. Structure, 25, 2017
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5L6I
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![BU of 5l6i by Molmil](/molmil-images/mine/5l6i) | Uba1 in complex with Ub-MLN4924 covalent adduct | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | Authors: | Misra, M, Schindelin, H. | Deposit date: | 2016-05-30 | Release date: | 2017-06-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme. Structure, 25, 2017
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5L6J
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![BU of 5l6j by Molmil](/molmil-images/mine/5l6j) | Uba1 in complex with Ub-MLN7243 covalent adduct | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | Authors: | Misra, M, Schindelin, H. | Deposit date: | 2016-05-30 | Release date: | 2017-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme. Structure, 25, 2017
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7PO7
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![BU of 7po7 by Molmil](/molmil-images/mine/7po7) | Phosphoglycolate phosphatase from Mus musculus | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | Authors: | Schloetzer, J, Schindelin, H, Fratz, S. | Deposit date: | 2021-09-08 | Release date: | 2022-12-21 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Glycolytic flux control by drugging phosphoglycolate phosphatase. Nat Commun, 13, 2022
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7POE
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![BU of 7poe by Molmil](/molmil-images/mine/7poe) | Phosphoglycolate Phosphatase with Inhibitor CP1 | Descriptor: | 2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid, GLYCEROL, Glycerol-3-phosphate phosphatase, ... | Authors: | Schloetzer, J, Fratz, S, Schindelin, H. | Deposit date: | 2021-09-08 | Release date: | 2022-12-21 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (3.16 Å) | Cite: | Glycolytic flux control by drugging phosphoglycolate phosphatase. Nat Commun, 13, 2022
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6EU5
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![BU of 6eu5 by Molmil](/molmil-images/mine/6eu5) | Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | Authors: | Brenk, R, Kehrein, J, Kersten, C. | Deposit date: | 2017-10-27 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.496083 Å) | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System. J.Med.Chem., 2019
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6EWF
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![BU of 6ewf by Molmil](/molmil-images/mine/6ewf) | |
6FDU
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![BU of 6fdu by Molmil](/molmil-images/mine/6fdu) | Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 3 | Descriptor: | (2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide, CHLORIDE ION, Deubiquitinase and deneddylase Dub1 | Authors: | Ramirez, Y, Kisker, C, Altmann, E. | Deposit date: | 2017-12-26 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis. ChemMedChem, 13, 2018
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6F56
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6FDQ
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6FDK
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![BU of 6fdk by Molmil](/molmil-images/mine/6fdk) | |