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7BHS
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BU of 7bhs by Molmil
Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site
Descriptor: 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHU
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BU of 7bhu by Molmil
Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site
Descriptor: 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ...
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHW
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BU of 7bhw by Molmil
Crystal structure of MAT2a bound to allosteric inhibitor (compound 29)
Descriptor: 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHR
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BU of 7bhr by Molmil
Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site
Descriptor: 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHV
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BU of 7bhv by Molmil
Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28
Descriptor: 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7BHT
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BU of 7bht by Molmil
Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site
Descriptor: 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.052 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
8OK8
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BU of 8ok8 by Molmil
Variant Surface Glycoprotein VSG615
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Variant surface glycoprotein 615, ...
Authors:Zeelen, J.P, Stebbins, C.E, Chandra, M.
Deposit date:2023-03-27
Release date:2023-09-13
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:A structural classification of the variant surface glycoproteins of the African trypanosomey.
Plos Negl Trop Dis, 17, 2023
7BHX
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BU of 7bhx by Molmil
Crystal structure of MAT2a bound to allosteric inhibitor (compound 31)
Descriptor: 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
Deposit date:2021-01-11
Release date:2021-04-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
3V01
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BU of 3v01 by Molmil
Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions.
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S.
Deposit date:2011-12-07
Release date:2012-05-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.705 Å)
Cite:Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
3V04
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BU of 3v04 by Molmil
Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions.
Descriptor: 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S.
Deposit date:2011-12-07
Release date:2012-05-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
5KH3
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BU of 5kh3 by Molmil
Crystal structure of fragment (3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Descriptor: 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
Authors:Harding, R.J, Dong, A, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
Deposit date:2016-06-14
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
8RHL
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BU of 8rhl by Molmil
Yeast 20S proteasome in complex with a linear biarylether epoxyketone (compound 15a)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Linear biarylether epoxyketone, ...
Authors:Goetz, M.G, Godwin, K, Price, R, Dorn, R, Merrill-Steskal, G, Hansen, H, Klemmer, W, Produturi, G, Rocha, M, Palmer, M, Molacek, L, Strater, Z, Groll, M.
Deposit date:2023-12-15
Release date:2024-05-01
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome.
Acs Med.Chem.Lett., 15, 2024
8RHJ
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BU of 8rhj by Molmil
Yeast 20S proteasome in complex with a macrocyclic oxindole epoxyketone (compound 5)
Descriptor: CHLORIDE ION, MAGNESIUM ION, Macrocyclic oxindole epoxyketone, ...
Authors:Goetz, M.G, Godwin, K, Price, R, Dorn, R, Merrill-Steskal, G, Hansen, H, Klemmer, W, Produturi, G, Rocha, M, Palmer, M, Molacek, L, Strater, Z, Groll, M.
Deposit date:2023-12-15
Release date:2024-05-01
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome.
Acs Med.Chem.Lett., 15, 2024
8RHK
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BU of 8rhk by Molmil
Yeast 20S proteasome in complex with a linear oxindole epoxyketone (compound 6)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Linear oxindole epoxyketone, ...
Authors:Goetz, M.G, Godwin, K, Price, R, Dorn, R, Merrill-Steskal, G, Hansen, H, Klemmer, W, Produturi, G, Rocha, M, Palmer, M, Molacek, L, Strater, Z, Groll, M.
Deposit date:2023-12-15
Release date:2024-05-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome.
Acs Med.Chem.Lett., 15, 2024
7SSE
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BU of 7sse by Molmil
Crystal structure of the WDR domain of human DCAF1 in complex with CYCA-117-70
Descriptor: DDB1- and CUL4-associated factor 1, N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
Authors:Kimani, S, Owen, J, Li, A, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Shahani, V.M, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2021-11-10
Release date:2021-12-15
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets.
J.Chem.Inf.Model., 63, 2023
5KH9
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BU of 5kh9 by Molmil
Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Descriptor: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ...
Authors:Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
Deposit date:2016-06-14
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
5KH7
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BU of 5kh7 by Molmil
Crystal structure of fragment (3-[6-Oxo-3-(3-pyridinyl)-1(6H)-pyridazinyl]propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Descriptor: 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
Authors:Harding, R.J, Walker, J, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
Deposit date:2016-06-14
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
7AJQ
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BU of 7ajq by Molmil
cryo-EM structure of ExbBD from Serratia Marcescens
Descriptor: Biopolymer transport protein ExbB, Biopolymer transport protein ExbD
Authors:Biou, V, Adaixo, R, Coureux, P.D, Delepelaire, P, Chami, M.
Deposit date:2020-09-29
Release date:2021-10-06
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structural and molecular determinants for the interaction of ExbB from Serratia marcescens and HasB, a TonB paralog.
Commun Biol, 5, 2022
6Y21
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BU of 6y21 by Molmil
Crystal structure of delta466-491 cystathionine beta-synthase from Toxoplasma gondii with L-Cystathionine
Descriptor: 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, Cystathionine beta-synthase
Authors:Fernandez-Rodriguez, C, Oyenarte, I, Conter, C, Gonzalez-Recio, I, Quintana, I, Martinez-Chantar, M, Astegno, A, Martinez-Cruz, L.A.
Deposit date:2020-02-14
Release date:2021-02-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Cystathionine Beta-synthase from Toxoplasma gondii with PLP-Cystathionine
To Be Published
5A8Y
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BU of 5a8y by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, MALONATE ION, ...
Authors:vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model.
Chemmedchem, 11, 2016
5A0B
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BU of 5a0b by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
6GZ2
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BU of 6gz2 by Molmil
Crystal Structure of the LeuO Effector Binding Domain
Descriptor: HTH-type transcriptional regulator LeuO, MALONATE ION
Authors:Fragel, S, Montada, A.M, Baumann, U, Schacherl, M, Schnetz, K.
Deposit date:2018-07-02
Release date:2019-06-05
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli.
Nucleic Acids Res., 47, 2019
6GZ1
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BU of 6gz1 by Molmil
Crystal Structure of the LeuO Effector Binding Domain
Descriptor: HTH-type transcriptional regulator LeuO, SULFATE ION
Authors:Fragel, S, Montada, A.M, Baumann, U, Schacherl, M, Schnetz, K.
Deposit date:2018-07-02
Release date:2019-06-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Characterization of the pleiotropic LysR-type transcription regulator LeuO of Escherichia coli.
Nucleic Acids Res., 47, 2019
5A0C
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BU of 5a0c by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A09
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BU of 5a09 by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, NEUTROPHIL ELASTASE, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015

224201

数据于2024-08-28公开中

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