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1QWJ
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BU of 1qwj by Molmil
The Crystal Structure of Murine CMP-5-N-Acetylneuraminic Acid Synthetase
Descriptor: CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID, cytidine monophospho-N-acetylneuraminic acid synthetase
Authors:Krapp, S, Muenster-Kuehnel, A.K, Kaiser, J.T, Huber, R, Tiralongo, J, Gerardy-Schahn, R, Jacob, U.
Deposit date:2003-09-02
Release date:2003-12-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The Crystal Structure of Murine CMP-5-N-acetylneuraminic Acid Synthetase
J.Mol.Biol., 334, 2003
1A1D
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YEAST RNA POLYMERASE SUBUNIT RPB8, NMR, MINIMIZED AVERAGE STRUCTURE, ALPHA CARBONS ONLY
Descriptor: RNA POLYMERASE
Authors:Krapp, S, Kelly, G, Reischl, J, Weinzierl, R, Matthews, S.
Deposit date:1997-12-10
Release date:1999-03-02
Last modified:2024-04-10
Method:SOLUTION NMR
Cite:Eukaryotic RNA polymerase subunit RPB8 is a new relative of the OB family.
Nat.Struct.Biol., 5, 1998
1H3V
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CRYSTAL STRUCTURE OF THE HUMAN IGG1 FC-FRAGMENT,GLYCOFORM (G2F)2,SG P212121
Descriptor: IG GAMMA-1 CHAIN C REGION, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Krapp, S, Mimura, Y, Jefferis, R, Huber, R, Sondermann, P.
Deposit date:2002-09-19
Release date:2003-01-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural Analysis of Human Igg-Fc Glycoforms Reveals a Correlation between Glycosylation and Structural Integrity
J.Mol.Biol., 325, 2003
1H3W
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Structural analysis of human IgG-Fc glycoforms reveals a correlation between glycosylation and structural integrity
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IG GAMMA-1 CHAIN C REGION
Authors:Krapp, S, Mimura, Y, Jefferis, R, Huber, R, Sondermann, P.
Deposit date:2002-09-19
Release date:2003-01-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural Analysis of Human Igg-Fc Glycoforms Reveals a Correlation between Glycosylation and Structural Integrity
J.Mol.Biol., 325, 2003
1H3X
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CRYSTAL STRUCTURE OF THE HUMAN IGG1 FC-FRAGMENT,GLYCOFORM (G0F)2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IG GAMMA-1 CHAIN C REGION
Authors:Krapp, S, Mimura, Y, Jefferis, R, Huber, R, Sondermann, P.
Deposit date:2002-09-19
Release date:2003-11-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Structural Analysis of Human Igg-Fc Glycoforms Reveals a Correlation between Glycosylation and Structural Integrity
J.Mol.Biol., 325, 2003
1H3T
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Crystal structure of the human igg1 fc-fragment,glycoform (mn2f)2
Descriptor: IG GAMMA-1 CHAIN C REGION, beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Krapp, S, Mimura, Y, Jefferis, R, Huber, R, Sondermann, P.
Deposit date:2002-09-19
Release date:2003-01-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Analysis of Human Igg-Fc Glycoforms Reveals a Correlation between Glycosylation and Structural Integrity
J.Mol.Biol., 325, 2003
1H3U
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CRYSTAL STRUCTURE OF THE HUMAN IGG1 FC-FRAGMENT,GLYCOFORM (M3N2F)2
Descriptor: IG GAMMA-1 CHAIN C REGION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Krapp, S, Mimura, Y, Jefferis, R, Huber, R, Sondermann, P.
Deposit date:2002-09-19
Release date:2003-01-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Analysis of Human Igg-Fc Glycoforms Reveals a Correlation between Glycosylation and Structural Integrity.
J.Mol.Biol., 325, 2003
1H3Y
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Crystal structure of a human IgG1 Fc-fragment,high salt condition
Descriptor: IG GAMMA-1 CHAIN C REGION, alpha-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Krapp, S, Mimura, Y, Jefferis, R, Huber, R, Sondermann, P.
Deposit date:2002-09-19
Release date:2003-01-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (4.1 Å)
Cite:Structural Analysis of Human Igg-Fc Glycoforms Reveals a Correlation between Glycosylation and Structural Integrity.
J.Mol.Biol., 325, 2003
4NMH
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BU of 4nmh by Molmil
11-beta-HSD1 in complex with a 3,3-Di-methyl-azetidin-2-one
Descriptor: (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:McCoull, W, Augustin, M, Blake, C, Ertan, A, Kilgour, E.K, Krapp, S, Moore, J.E, Newcombe, N.J, Packer, M.J, Rees, A, Revill, J, Scott, J.S, Selmi, N, Gerhardt, S, Ogg, D.J, Steinbacher, S, Whittamore, P.R.O.
Deposit date:2013-11-15
Release date:2014-03-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11 beta-hydroxysteroid dehydrogenase type 1 (11-beta-HSD1)
TO BE PUBLISHED
5LVX
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Crystal structure of glucocerebrosidase with an inhibitory quinazoline modulator
Descriptor: 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zheng, J, Chen, L, Skinner, O.S, Lansbury, P, Skerlj, R, Mrosek, M, Heunisch, U, Krapp, S, Weigand, S, Charrow, J, Schwake, M, Kelleher, N.L, Silverman, R.B, Krainc, D.
Deposit date:2016-09-14
Release date:2017-10-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:beta-Glucocerebrosidase Modulators Promote Dimerization of beta-Glucocerebrosidase and Reveal an Allosteric Binding Site.
J. Am. Chem. Soc., 140, 2018
3HHA
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BU of 3hha by Molmil
Crystal structure of cathepsin L in complex with AZ12878478
Descriptor: ACETATE ION, Cathepsin L1, GLYCEROL, ...
Authors:Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S.
Deposit date:2009-05-15
Release date:2009-06-23
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
7B1O
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BU of 7b1o by Molmil
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22
Descriptor: 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M.
Deposit date:2020-11-25
Release date:2021-09-29
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
4DMX
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Cathepsin K inhibitor
Descriptor: (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL
Authors:Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4DMY
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Cathepsin K inhibitor
Descriptor: (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ...
Authors:Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4EAW
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BU of 4eaw by Molmil
HCV NS5B in complex with IDX375
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide, ...
Authors:Dousson, C.B, Paparin, J.-L, Surleraux, D, Augustin, M, Blaesse, M, Hoeppner, S, Krapp, S, Wenzkowski, C.
Deposit date:2012-03-22
Release date:2013-03-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:HCV NS5B in complex with IDX375
To be Published
6Y9R
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BU of 6y9r by Molmil
Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2
Descriptor: ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ...
Authors:Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R.
Deposit date:2020-03-10
Release date:2020-05-20
Last modified:2020-07-08
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Molecules, 25, 2020
6Y9S
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Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16
Descriptor: ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
Authors:Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R.
Deposit date:2020-03-10
Release date:2020-05-20
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Molecules, 25, 2020
7NVQ
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BU of 7nvq by Molmil
Aerosol-soaked human cdk2 crystals with Staurosporine
Descriptor: 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE
Authors:Ross, B, Huber, R.
Deposit date:2021-03-15
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Aerosol-based ligand soaking of reservoir-free protein crystals.
J.Appl.Crystallogr., 54, 2021
6VN3
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USP7 IN COMPLEX WITH LIGAND COMPOUND 23
Descriptor: 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6VN6
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BU of 6vn6 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 14
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6VN5
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BU of 6vn5 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 7
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6EOS
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BU of 6eos by Molmil
DPP8 - Apo, space group 19
Descriptor: Dipeptidyl peptidase 8
Authors:Ross, B.R, Huber, R.
Deposit date:2017-10-10
Release date:2018-02-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6EOQ
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DPP9 - Apo
Descriptor: Dipeptidyl peptidase 9
Authors:Ross, B.R, Huber, R.
Deposit date:2017-10-10
Release date:2018-02-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4WOT
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BU of 4wot by Molmil
ROCK2 IN COMPLEX WITH 1426382-07-1
Descriptor: Rho-associated protein kinase 2, methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
Authors:Augustin, M, Krapp, S, Boland, S, Defert, O, Bourin, A, Alen, J, Leysen, D.
Deposit date:2014-10-16
Release date:2015-05-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Design, synthesis, and biological evaluation of novel, highly active soft ROCK inhibitors.
J. Med. Chem., 58, 2015
3HWN
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CATHEPSIN L with AZ13010160
Descriptor: Cathepsin L1, Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
Authors:Kenny, P, Morley, A.
Deposit date:2009-06-18
Release date:2009-09-15
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Design of selective Cathepsin inhibitors
Bioorg.Med.Chem.Lett., 19, 2009

 

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