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1QGP
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BU of 1qgp by Molmil
NMR STRUCTURE OF THE Z-ALPHA DOMAIN OF ADAR1, 15 STRUCTURES
Descriptor: PROTEIN (DOUBLE STRANDED RNA ADENOSINE DEAMINASE)
Authors:Schade, M, Turner, C.J, Kuehne, R, Schmieder, P, Lowenhaupt, K, Herbert, A, Rich, A, Oschkinat, H.
Deposit date:1999-05-03
Release date:1999-10-19
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:The solution structure of the Zalpha domain of the human RNA editing enzyme ADAR1 reveals a prepositioned binding surface for Z-DNA.
Proc.Natl.Acad.Sci.USA, 96, 1999
6YYO
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BU of 6yyo by Molmil
Structure of Cathepsin S in complex with Compound 1
Descriptor: 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ...
Authors:Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYN
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BU of 6yyn by Molmil
Structure of Cathepsin S in complex with Compound 14
Descriptor: CITRATE ANION, Cathepsin S, SULFATE ION, ...
Authors:Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYQ
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BU of 6yyq by Molmil
Structure of Cathepsin S in complex with Compound 3
Descriptor: (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S
Authors:Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYR
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BU of 6yyr by Molmil
Structure of Cathepsin S in complex with Compound 20b
Descriptor: (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ...
Authors:Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
6YYP
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BU of 6yyp by Molmil
Structure of Cathepsin S in complex with Compound 2
Descriptor: 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ...
Authors:Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2022-11-23
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
1XZ9
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BU of 1xz9 by Molmil
Structure of AF-6 PDZ domain
Descriptor: Afadin
Authors:Joshi, M, Boisguerin, P, Leitner, D, Volkmer-Engert, R, Moelling, K, Schade, M, Schmieder, P, Krause, G, Oschkinat, H.
Deposit date:2004-11-12
Release date:2005-11-15
Last modified:2022-03-02
Method:SOLUTION NMR
Cite:Discovery of low-molecular-weight ligands for the AF6 PDZ domain.
Angew.Chem.Int.Ed.Engl., 45, 2006
2EXG
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BU of 2exg by Molmil
Making Protein-Protein Interactions Drugable: Discovery of Low-Molecular-Weight Ligands for the AF6 PDZ Domain
Descriptor: (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE, Afadin
Authors:Joshi, M, Vargas, C, Boisguerin, P, Krause, G, Schade, M, Oschkinat, H.
Deposit date:2005-11-08
Release date:2006-10-17
Last modified:2022-03-09
Method:SOLUTION NMR
Cite:Discovery of low-molecular-weight ligands for the AF6 PDZ domain.
Angew.Chem.Int.Ed.Engl., 45, 2006
1OYI
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BU of 1oyi by Molmil
Solution structure of the Z-DNA binding domain of the vaccinia virus gene E3L
Descriptor: double-stranded RNA-binding protein
Authors:Kahmann, J.D, Wecking, D.A, Putter, V, Lowenhaupt, K, Kim, Y.-G, Schmieder, P, Oschkinat, H, Rich, A, Schade, M.
Deposit date:2003-04-04
Release date:2004-03-09
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:The solution structure of the N-terminal domain of E3L shows a tyrosine conformation that may explain its reduced affinity to Z-DNA in vitro.
Proc.Natl.Acad.Sci.USA, 101, 2004
2LDC
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BU of 2ldc by Molmil
Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2)
Descriptor: Estrogen receptor-binding stapled peptide SP1
Authors:Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S.
Deposit date:2011-05-20
Release date:2011-07-06
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2LDD
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BU of 2ldd by Molmil
Solution structure of the estrogen receptor-binding stapled peptide SP6 (Ac-EKHKILXRLLXDS-NH2)
Descriptor: Estrogen receptor-binding stapled peptide SP6
Authors:Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S.
Deposit date:2011-05-21
Release date:2011-07-06
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2LDA
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BU of 2lda by Molmil
Solution structure of the estrogen receptor-binding stapled peptide SP2 (Ac-HKXLHQXLQDS-NH2)
Descriptor: Estrogen receptor-binding stapled peptide SP2
Authors:Phillips, C, Bazin, R, Bent, A, Davies, N, Moore, R, Pannifer, A, Pickford, A, Prior, S, Read, C, Roberts, L, Schade, M, Scott, A, Brown, D, Xu, B, Irving, S.
Deposit date:2011-05-20
Release date:2011-07-06
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Design and structure of stapled peptides binding to estrogen receptors.
J.Am.Chem.Soc., 133, 2011
2YJA
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BU of 2yja by Molmil
Stapled Peptides binding to Estrogen Receptor alpha.
Descriptor: ESTRADIOL, ESTROGEN RECEPTOR, STAPLED PEPTIDE
Authors:Phillips, C, Roberts, L.R, Schade, M, Bazin, R, Bent, A, Davies, N.L, Irving, S.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Scott, A, Xu, B.
Deposit date:2011-05-19
Release date:2011-08-03
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
2YJD
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BU of 2yjd by Molmil
Stapled peptide bound to Estrogen Receptor Beta
Descriptor: 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL, ESTROGEN RECEPTOR BETA, STAPLED PEPTIDE
Authors:Phillips, C, Roberts, L.R, Schade, M, Bent, A, Davies, N.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Irving, S.L.
Deposit date:2011-05-19
Release date:2011-08-03
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
6I6F
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BU of 6i6f by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 1
Descriptor: 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6V
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BU of 6i6v by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 6
Descriptor: 1,2-ETHANEDIOL, 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6P
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BU of 6i6p by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 3
Descriptor: 1,2-ETHANEDIOL, 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6C
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BU of 6i6c by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 2
Descriptor: (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide, 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6T
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BU of 6i6t by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5
Descriptor: 1,2-ETHANEDIOL, 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I79
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BU of 6i79 by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4
Descriptor: 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-16
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
8AV9
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BU of 8av9 by Molmil
INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1
Descriptor: (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2022-08-26
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.
Proc.Natl.Acad.Sci.USA, 120, 2023
3GOK
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BU of 3gok by Molmil
Binding site mapping of protein ligands
Descriptor: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 2
Authors:Scheich, C.
Deposit date:2009-03-19
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Binding site mapping of protein ligands
To be published

217705

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