5N2T
 
 | | Thermolysin in complex with inhibitor JC287 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.379 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N34
 | | Thermolysin in complex with inhibitor JC276 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N2X
 | | Thermolysin in complex with inhibitor JC272 | | Descriptor: | (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.209 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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4PUK
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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5N31
 | | Thermolysin in complex with inhibitor JC277 | | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.368 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N2Z
 | | Thermolysin in complex with inhibitor JC286 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N3V
 | | Thermolysin in complex with inhibitor JC292 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-09 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5M5F
 | | Thermolysin in complex with inhibitor and krypton | | Descriptor: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-10-21 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
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5LPP
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-08-14 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
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5LWD
 | | Thermolysin in complex with inhibitor (JC96) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-09-15 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.
ACS Chem. Biol., 12, 2017
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1XL2
 | | HIV-1 Protease in complex with pyrrolidinmethanamine | | Descriptor: | CHLORIDE ION, GLYCEROL, N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE, ... | | Authors: | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | Deposit date: | 2004-09-30 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
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5O6O
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Heine, A, Braun, F, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5O6Z
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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5O6X
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
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4Q4O
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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3GC5
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2009-02-21 | | Release date: | 2009-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
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3MS3
 | | Crystal structure of Thermolysin in complex with Aniline | | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-04-29 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3MSA
 | | Crystal structure of Thermolysin in complex with 3-Bromophenol | | Descriptor: | 3-bromophenol, CALCIUM ION, GLYCEROL, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-04-29 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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5M0B
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6EH0
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6EH2
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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3N21
 | | Crystal structure of Thermolysin in complex with S-1,2-Propandiol | | Descriptor: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-17 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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6ERU
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6EGW
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | | Descriptor: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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5MHI
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