1HYP
 
 | |
1C57
 | | DIRECT DETERMINATION OF THE POSITIONS OF DEUTERIUM ATOMS OF BOUND WATER IN CONCANAVALIN A BY NEUTRON LAUE CRYSTALLOGRAPHY | | Descriptor: | CALCIUM ION, Concanavalin-Br, MANGANESE (II) ION | | Authors: | Habash, J, Raftery, J, Nuttall, R, Price, H.J, Lehmann, M.S, Wilkinson, C, Kalb, A.J, Helliwell, J.R. | | Deposit date: | 1999-10-26 | | Release date: | 2000-05-08 | | Last modified: | 2023-12-27 | | Method: | NEUTRON DIFFRACTION (2.4 Å) | | Cite: | Direct determination of the positions of the deuterium atoms of the bound water in -concanavalin A by neutron Laue crystallography.
Acta Crystallogr.,Sect.D, 56, 2000
|
|
6QEG
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide | | Descriptor: | (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
|
|
6QEH
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5-Chloro-quinolin-8-ol | | Descriptor: | 5-chloranylquinolin-8-ol, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
|
|
6QEI
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide | | Descriptor: | 1,2-ETHANEDIOL, 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
|
|
6QEJ
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
|
|
6QED
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
|
|
6QEF
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
|
|
7OCV
 | | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.432 Å) | | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
|
|
4K9Y
 | | FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea | | Descriptor: | 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Focal adhesion kinase 1 | | Authors: | Musil, D, Graedler, U, Lehmann, M, Heinrich, T, Dresing, V. | | Deposit date: | 2013-04-21 | | Release date: | 2013-09-11 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4KAO
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea, Focal adhesion kinase 1, SULFATE ION | | Authors: | Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V. | | Deposit date: | 2013-04-22 | | Release date: | 2013-09-11 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4KAB
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole | | Descriptor: | 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole, Focal adhesion kinase 1 | | Authors: | Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V. | | Deposit date: | 2013-04-22 | | Release date: | 2013-09-11 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4K8A
 | | Fragment-based discovery of Focal Adhesion Kinase Inhibitors | | Descriptor: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1 | | Authors: | Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T. | | Deposit date: | 2013-04-18 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
5OD7
 | | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | | Deposit date: | 2017-07-04 | | Release date: | 2018-11-21 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J.Med.Chem., 61, 2018
|
|
1QNY
 | | X-ray refinement of D2O soaked crystal of concanavalin A | | Descriptor: | CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION | | Authors: | Habash, J, Raftery, J, Nuttall, R, Price, H.J, Lehmann, M.S, Wilkinson, C, Kalb(Gilboa), A.J, Helliwell, J.R. | | Deposit date: | 1999-10-26 | | Release date: | 2000-04-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Direct Determination of the Positions of Deuterium Atoms of Bound Water in Concanavalin a by Neutron Laue Crystallography
Acta Crystallogr.,Sect.D, 56, 2000
|
|
1NCH
 | | STRUCTURAL BASIS OF CELL-CELL ADHESION BY CADHERINS | | Descriptor: | N-CADHERIN, YTTERBIUM (III) ION | | Authors: | Shapiro, L, Fannon, A.M, Kwong, P.D, Thompson, A, Lehmann, M.S, Grubel, G, Legrand, J.-F, Als-Nielsen, J, Colman, D.R, Hendrickson, W.A. | | Deposit date: | 1995-03-23 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of cell-cell adhesion by cadherins.
Nature, 374, 1995
|
|
1NCG
 | | STRUCTURAL BASIS OF CELL-CELL ADHESION BY CADHERINS | | Descriptor: | N-CADHERIN, YTTERBIUM (III) ION | | Authors: | Shapiro, L, Fannon, A.M, Kwong, P.D, Thompson, A, Lehmann, M.S, Grubel, G, Legrand, J.-F, Als-Nielsen, J, Colman, D.R, Hendrickson, W.A. | | Deposit date: | 1995-03-23 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of cell-cell adhesion by cadherins.
Nature, 374, 1995
|
|
1NCI
 | | STRUCTURAL BASIS OF CELL-CELL ADHESION BY CADHERINS | | Descriptor: | N-CADHERIN, URANYL (VI) ION | | Authors: | Shapiro, L, Fannon, A.M, Kwong, P.D, Thompson, A, Lehmann, M.S, Grubel, G, Legrand, J.-F, Als-Nielsen, J, Colman, D.R, Hendrickson, W.A. | | Deposit date: | 1995-03-23 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of cell-cell adhesion by cadherins.
Nature, 374, 1995
|
|
1LZN
 | | NEUTRON STRUCTURE OF HEN EGG-WHITE LYSOZYME | | Descriptor: | NITRATE ION, PROTEIN (LYSOZYME), SODIUM ION | | Authors: | Bon, C.I, Lehmann, M.S, Wilkinson, C. | | Deposit date: | 1999-03-23 | | Release date: | 1999-04-01 | | Last modified: | 2023-12-27 | | Method: | NEUTRON DIFFRACTION (1.7 Å) | | Cite: | Quasi-Laue neutron-diffraction study of the water arrangement in crystals of triclinic hen egg-white lysozyme.
Acta Crystallogr.,Sect.D, 55, 1999
|
|
8BEB
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 49 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-21 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
|
|
4EEH
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol | | Descriptor: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | Deposit date: | 2012-03-28 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4EFT
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile | | Descriptor: | (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | Deposit date: | 2012-03-30 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4EFU
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide | | Descriptor: | Heat shock protein HSP 90-alpha, N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | Deposit date: | 2012-03-30 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
|
|
5LYX
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline | | Descriptor: | 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2016-09-29 | | Release date: | 2017-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5LYW
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine | | Descriptor: | 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Musil, D, Heinrich, T, Knoechel, T, Lehmann, M. | | Deposit date: | 2016-09-28 | | Release date: | 2017-08-16 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
