Author results

3ML2
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HUMAN CARBONIC ANHYDSASE II IN COMPLEX WITH AN ARYL SULFONAMIDE INHIBITOR
Descriptor:Carbonic anhydrase 2, ZINC ION, 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, ...
Authors:Avvaru, B.S., Wagner, J., Robbins, A.H., Mckenna, R.
Deposit date:2010-04-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations.
Bioorg.Med.Chem., 18, 2010
1NMK
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THE SANGLIFEHRIN-CYCLOPHILIN INTERACTION: DEGRADATION WORK, SYNTHETIC MACROCYCLIC ANALOGUES, X-RAY CRYSTAL STRUCTURE AND BINDING DATA
Descriptor:Peptidyl-prolyl cis-trans isomerase A, (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE
Authors:Kallen, J., Sedrani, R., Wagner, J.
Deposit date:2003-01-10
Release date:2003-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
J.Am.Chem.Soc., 125, 2003
1YND
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STRUCTURE OF HUMAN CYCLOPHILIN A IN COMPLEX WITH THE NOVEL IMMUNOSUPPRESSANT SANGLIFEHRIN A AT 1.6A RESOLUTION
Descriptor:Peptidyl-prolyl cis-trans isomerase A, SANGLIFEHRIN A
Authors:Kallen, J., Sedrani, R., Zenke, G., Wagner, J.
Deposit date:2005-01-24
Release date:2005-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6 A resolution.
J.Biol.Chem., 280, 2005
1OK7
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A CONSERVED PROTEIN BINDING-SITE ON BACTERIAL SLIDING CLAMPS
Descriptor:DNA POLYMERASE III, DNA POLYMERASE IV
Authors:Burnouf, D.Y., Olieric, V., Wagner, J., Fujii, S., Reinbolt, J., Fuchs, R.P.P., Dumas, P.
Deposit date:2003-07-18
Release date:2004-07-15
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural and Biochemical Analysis of Sliding Clamp/Ligand Interactions Suggest a Competition between Replicative and Translesion DNA Polymerases
J.Mol.Biol., 335, 2004
2JED
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THE CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF THE PROTEIN KINASE C THETA IN COMPLEX WITH NVP-XAA228 AT 2.32A RESOLUTION.
Descriptor:PROTEIN KINASE C THETA, 3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Stark, W., Bitsch, F., Berner, A., Buelens, F., Graff, P., Depersin, H., Geiser, M., Knecht, R., Rahuel, J., Rummel, G., Schlaeppi, J.M., Schmitz, R., Strauss, A., Wagner, J.
Deposit date:2007-01-16
Release date:2008-02-05
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:The Crystal Structure of the Kinase Domain of the Protein Kinase C Theta in Complex with Nvp-Xaa228
To be Published
1SKO
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MP1-P14 COMPLEX
Descriptor:Mitogen-activated protein kinase kinase 1 interacting protein 1, Late endosomal/lysosomal Mp1 interacting protein
Authors:Lunin, V.V., Munger, C., Wagner, J., Ye, Z., Cygler, M., Sacher, M.
Deposit date:2004-03-05
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structure of the MAP kinase scaffold MP1 bound to its partner p14: a complex with a critical role in endosomal MAP kinase signaling
J.Biol.Chem., 279, 2004
1XGW
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THE CRYSTAL STRUCTURE OF HUMAN ENTHOPROTIN N-TERMINAL DOMAIN
Descriptor:Epsin 4
Authors:Lunin, V.V., Munger, C., Mazzoni, I., Wagner, J., Cygler, M.
Deposit date:2004-09-17
Release date:2005-09-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The crystal structure of human enthoprotin N-terminal domain
TO BE PUBLISHED
2C0J
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CRYSTAL STRUCTURE OF THE BET3-TRS33 HETERODIMER
Descriptor:TRAFFICKING PROTEIN PARTICLE COMPLEX SUBUNIT 3, R32611_2, PALMITIC ACID
Authors:Kim, M.-S., Yi, M.-J., Lee, K.-H., Wagner, J., Munger, C., Kim, Y.-G., Whiteway, M., Cygler, M., Oh, B.-H., Sacher, M.
Deposit date:2005-09-03
Release date:2006-02-07
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Biochemical and Crystallographic Studies Reveal a Specific Interaction between Trapp Subunits Trs33P and Bet3P
Traffic, 6, 2005
3MMF
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CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A 1,3,5-TRIAZINE-SUBSTITUTED BENZENESULFONAMIDE INHIBITOR
Descriptor:Carbonic anhydrase 2, ZINC ION, 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide, ...
Authors:Avvaru, B.S., Wagner, J., Robbins, A.H., Mckenna, R.
Deposit date:2010-04-19
Release date:2011-04-20
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
3MNA
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THE CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A 1,3,5-TRIAZINE-SUBSTITUTED BENZENESULFONAMIDE INHIBITOR
Descriptor:Carbonic anhydrase 2, ZINC ION, methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate, ...
Authors:Avvaru, B.S., Wagner, J., Robbins, A.H., Mckenna, R.
Deposit date:2010-04-21
Release date:2011-04-20
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
3Q4J
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STRUCTURE OF A SMALL PEPTIDE LIGAND BOUND TO E.COLI DNA SLIDING CLAMP
Descriptor:DNA polymerase III subunit beta, peptide ligand
Authors:Wolff, P., Olieric, V., Briand, J.P., Chaloin, O., Dejaegere, A., Dumas, P., Ennifar, E., Guichard, G., Wagner, J., Burnouf, D.
Deposit date:2010-12-23
Release date:2011-12-28
Last modified:2013-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
3Q4K
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STRUCTURE OF A SMALL PEPTIDE LIGAND BOUND TO E.COLI DNA SLIDING CLAMP
Descriptor:DNA polymerase III subunit beta, peptide ligand
Authors:Wolff, P., Olieric, V., Briand, J.P., Chaloin, O., Dejaegere, A., Dumas, P., Ennifar, E., Guichard, G., Wagner, J., Burnouf, D.
Deposit date:2010-12-23
Release date:2011-12-28
Last modified:2013-03-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
3Q4L
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STRUCTURE OF A SMALL PEPTIDE LIGAND BOUND TO E.COLI DNA SLIDING CLAMP
Descriptor:DNA polymerase III subunit beta, peptide ligand, SODIUM ION
Authors:Wolff, P., Olieric, V., Briand, J.P., Chaloin, O., Dejaegere, A., Dumas, P., Ennifar, E., Guichard, G., Wagner, J., Burnouf, D.
Deposit date:2010-12-23
Release date:2011-12-28
Last modified:2013-03-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-based design of short peptide ligands binding onto the E. coli processivity ring.
J.Med.Chem., 54, 2011
1BHX
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X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357
Descriptor:ALPHA THROMBIN, 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE
Authors:Kallen, J.
Deposit date:1998-06-10
Release date:1998-11-04
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors.
J.Med.Chem., 41, 1998
3IW4
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CRYSTAL STRUCTURE OF PKC ALPHA IN COMPLEX WITH NVP-AEB071
Descriptor:Protein kinase C alpha type, 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
Authors:Stark, W., Rummel, G., Strauss, A., Cowan-Jacob, S.W.
Deposit date:2009-09-02
Release date:2009-11-03
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
J.Med.Chem., 52, 2009
6FZU
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RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-15
Release date:2018-07-18
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G05
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RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G07
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RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
5FAH
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KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
Descriptor:Kallikrein-7, ACETATE ION, (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-11
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBE
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
Descriptor:Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBI
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3B
Descriptor:Complement factor D, GLYCEROL, 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCK
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
Descriptor:Complement factor D, 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, SULFATE ION
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCR
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MOUSE COMPLEMENT FACTOR D
Descriptor:Complement factor D, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5M96
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SYNTHESIS AND BIOLOGICAL EVALUATION OF NEW TRIAZOLO AND IMIDAZOLOPYRIDINE RORGT INVERSE AGONISTS
Descriptor:Nuclear receptor ROR-gamma, ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
Authors:Kallen, J.
Deposit date:2016-10-31
Release date:2016-12-14
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine ROR gamma t Inverse Agonists.
ChemMedChem, 11, 2016
2MI5
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STRUCTURE OF INSECT-SPECIFIC SODIUM CHANNEL TOXIN MU-DC1A
Descriptor:Mu-diguetoxin-Dc1a
Authors:Bende, N.S., Mobli, M., King, G.F.
Deposit date:2013-12-08
Release date:2014-07-23
Method:SOLUTION NMR
Cite:A distinct sodium channel voltage-sensor locus determines insect selectivity of the spider toxin Dc1a.
Nat Commun, 5, 2014
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