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1JCJ
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BU of 1jcj by Molmil
OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION
Descriptor: 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE, DEOXYRIBOSE-PHOSPHATE ALDOLASE
Authors:Heine, A, DeSantis, G, Luz, J.G, Mitchell, M, Wong, C.-H, Wilson, I.A.
Deposit date:2001-06-09
Release date:2001-10-31
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Observation of covalent intermediates in an enzyme mechanism at atomic resolution.
Science, 294, 2001
1A3L
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BU of 1a3l by Molmil
CATALYSIS OF A DISFAVORED REACTION: AN ANTIBODY EXO DIELS-ALDERASE-TSA-INHIBITOR COMPLEX AT 1.95 A RESOLUTION
Descriptor: 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE, IMMUNOGLOBULIN FAB 13G5 (HEAVY CHAIN), IMMUNOGLOBULIN FAB 13G5 (LIGHT CHAIN)
Authors:Heine, A, Wilson, I.A.
Deposit date:1998-01-22
Release date:1999-02-16
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An antibody exo Diels-Alderase inhibitor complex at 1.95 angstrom resolution.
Science, 279, 1998
5DR8
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BU of 5dr8 by Molmil
Endothiapepsin in complex with fragment 330
Descriptor: 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ...
Authors:Heine, A, Knoerlein, A, Schiebel, J, Klebe, G.
Deposit date:2015-09-15
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR7
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BU of 5dr7 by Molmil
Endothiapepsin in complex with fragment 311
Descriptor: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ...
Authors:Heine, A, Schiebel, J, Klebe, G.
Deposit date:2015-09-15
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.234 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
1P1X
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BU of 1p1x by Molmil
Comparison of class I aldolase binding site architecture based on the crystal structure of 2-deoxyribose-5-phosphate aldolase determined at 0.99 Angstrom resolution
Descriptor: Deoxyribose-phosphate aldolase
Authors:Heine, A, Luz, J.G, Wong, C.H, Wilson, I.A.
Deposit date:2003-04-14
Release date:2004-06-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Analysis of the class I aldolase binding site architecture based on the crystal structure of 2-deoxyribose-5-phosphate aldolase at 0.99A resolution.
J.Mol.Biol., 343, 2004
1JCL
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BU of 1jcl by Molmil
OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION
Descriptor: 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE, DEOXYRIBOSE-PHOSPHATE ALDOLASE
Authors:Heine, A, DeSantis, G, Luz, J.G, Mitchell, M, Wong, C.-H, Wilson, I.A.
Deposit date:2001-06-09
Release date:2001-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Observation of covalent intermediates in an enzyme mechanism at atomic resolution.
Science, 294, 2001
1MEX
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BU of 1mex by Molmil
Antibody Catalysis of a Bimolecular Cycloaddition Reaction
Descriptor: 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOIC ACID, Fab 29G12 heavy chain, Fab 29G12 light chain
Authors:Heine, A, Wilson, I.A.
Deposit date:2002-08-08
Release date:2003-09-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Antibody Catalysis of a Bimolecular Cycloaddition Reaction
To be Published
4MZQ
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BU of 4mzq by Molmil
beta-Alanyl-CoA:Ammonia Lyase from Clostridium propionicum in complex with propionyl-CoA
Descriptor: beta-Alanyl-CoA:Ammonia Lyase, propionyl Coenzyme A
Authors:Heine, A, Reuter, K.
Deposit date:2013-09-30
Release date:2014-03-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:High resolution crystal structure of Clostridium propionicum beta-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily.
Proteins, 82, 2014
4MTU
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BU of 4mtu by Molmil
beta-Alanyl-CoA:Ammonia Lyase from Clostridium propionicum
Descriptor: Beta-alanyl-CoA:ammonia lyase 2, SULFATE ION, ZINC ION
Authors:Heine, A, Reuter, K.
Deposit date:2013-09-20
Release date:2014-03-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:High resolution crystal structure of Clostridium propionicum beta-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily.
Proteins, 82, 2014
1AXT
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BU of 1axt by Molmil
IMMUNE VERSUS NATURAL SELECTION: ANTIBODY ALDOLASES WITH THE RATES OF NATURAL ENZYMES
Descriptor: IMMUNOGLOBULIN IGG2A
Authors:Heine, A, Wilson, I.A.
Deposit date:1997-10-20
Release date:1998-10-28
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Immune versus natural selection: antibody aldolases with enzymic rates but broader scope.
Science, 278, 1997
7QB2
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BU of 7qb2 by Molmil
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Descriptor: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
Authors:Hochban, P.M.M, Heine, A, Diederich, W.E.
Deposit date:2021-11-18
Release date:2022-11-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
7QFM
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BU of 7qfm by Molmil
Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Descriptor: 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
Authors:Hochban, P.M.M, Heine, A, Diederich, W.E.
Deposit date:2021-12-06
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
8BJL
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BU of 8bjl by Molmil
Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)
Descriptor: 2-(6-fluoranylindol-1-yl)ethanoic acid, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-11-04
Release date:2023-11-15
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)
To Be Published
8CNF
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BU of 8cnf by Molmil
Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Klee, L.-S, Heine, A, Klebe, G.
Deposit date:2023-02-22
Release date:2024-03-06
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8CNP
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BU of 8cnp by Molmil
Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
Authors:Klee, L.-S, Heine, A, Klebe, G.
Deposit date:2023-02-24
Release date:2024-03-06
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
5UTJ
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BU of 5utj by Molmil
Crystal Structure of TGT in complex with 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine
Descriptor: 8-AZAXANTHINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-02-15
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.549 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5V3C
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BU of 5v3c by Molmil
Crystal structure of TGT in complex with 4-(aminomethane)cyclohexane-1-carboxylic acid
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-03-07
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5UTI
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BU of 5uti by Molmil
Crystal Structure of TGT in complex with fragment in preQ1 pocket
Descriptor: DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-02-15
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
1D5T
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BU of 1d5t by Molmil
GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, ALPHA-ISOFORM
Descriptor: GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, SULFATE ION
Authors:Peng, L, Zeng, K, Heine, A, Moyer, B, Greasley, S.E, Kuhn, P, Balch, W.E, Wilson, I.A.
Deposit date:1999-10-11
Release date:2000-10-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:A new functional domain of guanine nucleotide dissociation inhibitor (alpha-GDI) involved in Rab recycling.
Traffic, 1, 2000
4RPQ
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BU of 4rpq by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1)
Descriptor: ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-10-31
Release date:2015-11-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Aldose Reductase: IDD ligands under investigation
To be Published
4UD9
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BU of 4ud9 by Molmil
Thrombin in complex with 5-chlorothiophene-2-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-09
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.124 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UE7
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BU of 4ue7 by Molmil
Thrombin in complex with 1-amidinopiperidine
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-16
Release date:2015-08-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.129 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UFF
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BU of 4uff by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide
Descriptor: (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-16
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UEH
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BU of 4ueh by Molmil
Thrombin in complex with benzamidine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2014-12-17
Release date:2015-08-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UFE
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BU of 4ufe by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide
Descriptor: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-16
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.593 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016

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