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PDB: 1641 results

5AF9
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BU of 5af9 by Molmil
Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-20
Release date:2015-08-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
1S38
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BU of 1s38 by Molmil
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
Descriptor: 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase
Authors:Meyer, E.A, Furler, M, Diederich, F, Brenk, R, Klebe, G.
Deposit date:2004-01-12
Release date:2004-07-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Synthesis and In vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
5AFY
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BU of 5afy by Molmil
Thrombin in complex with 3-chloro-benzamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-27
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5AFZ
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BU of 5afz by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-27
Release date:2015-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5A2M
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BU of 5a2m by Molmil
Thrombin Inhibitor
Descriptor: (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-05-20
Release date:2016-06-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Thrombin Inhibition
To be Published
5AHG
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BU of 5ahg by Molmil
Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine
Descriptor: ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-02-06
Release date:2015-08-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
1OQ5
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BU of 1oq5 by Molmil
CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR
Descriptor: 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION
Authors:Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G.
Deposit date:2003-03-07
Release date:2004-03-23
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
4YU1
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BU of 4yu1 by Molmil
Human Aldose Reductase complexed with Schl12134 (3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid) at 1.02 A
Descriptor: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2015-03-18
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To Be Published
2Z1W
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BU of 2z1w by Molmil
tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE)
Descriptor: 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K.
Deposit date:2007-05-16
Release date:2007-11-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
1SNY
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BU of 1sny by Molmil
Carbonyl reductase Sniffer of D. melanogaster
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, sniffer CG10964-PA
Authors:Sgraja, T, Ulschmid, J, Becker, K, Schneuwly, S, Klebe, G, Reuter, K, Heine, A.
Deposit date:2004-03-12
Release date:2004-09-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Insights into the Neuroprotective-acting Carbonyl Reductase Sniffer of Drosophila melanogaster.
J.Mol.Biol., 342, 2004
2Z1X
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BU of 2z1x by Molmil
tRNA guanine transglycosylase E235Q mutant in complex with preQ1
Descriptor: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K.
Deposit date:2007-05-16
Release date:2007-11-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
6ZFK
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BU of 6zfk by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-06-17
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6ZFJ
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BU of 6zfj by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1H-isoindol-3-amine, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-06-17
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6YZA
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BU of 6yza by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-05-06
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6YSX
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BU of 6ysx by Molmil
Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ...
Authors:Scanlan, W, Heine, A, Klebe, G, Abazi, N.
Deposit date:2020-04-23
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
To be published
6YSJ
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BU of 6ysj by Molmil
Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ...
Authors:Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A.
Deposit date:2020-04-22
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
To be published
6ZGO
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BU of 6zgo by Molmil
Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l)
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Sandner, A, Heine, A, Klebe, G.
Deposit date:2020-06-19
Release date:2021-06-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l)
To be published
7A3V
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BU of 7a3v by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane
Descriptor: 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-18
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A4X
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BU of 7a4x by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G.
Deposit date:2020-08-20
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A3X
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BU of 7a3x by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-18
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A6D
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BU of 7a6d by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol
Descriptor: (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-25
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A0B
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BU of 7a0b by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane
Descriptor: (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-07
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A4K
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BU of 7a4k by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-08-19
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
7A9E
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BU of 7a9e by Molmil
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone
Descriptor: 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ...
Authors:Nguyen, D, You, S, Heine, A, Klebe, G.
Deposit date:2020-09-01
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
6ZQ2
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BU of 6zq2 by Molmil
Cationic trypsin in complex with a derivative of benzamidine
Descriptor: CALCIUM ION, Cationic trypsin, D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, ...
Authors:Sandner, A, Heine, A, Klebe, G.
Deposit date:2020-07-09
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Cationic trypsin in complex with a derivative of benzamidine
To be published

221716

数据于2024-06-26公开中

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