Author results

5KHM
  • Download 5khm
  • View 5khm
Molmil generated image of 5khm
THE FIRST BET BROMODOMAIN OF BRD4 BOUND TO COMPOUND 13 IN A BIVALENT MANNER
Descriptor:Bromodomain-containing protein 4, (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, GLYCEROL
Authors:Patel, J.
Deposit date:2016-06-15
Release date:2016-09-21
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59, 2016
1R58
  • Download 1r58
  • View 1r58
Molmil generated image of 1r58
CRYSTAL STRUCTURE OF METAP2 COMPLEXED WITH A357300
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
Authors:Sheppard, G.S., Wang, J., Kawai, M., BaMaung, N.Y., Craig, R.A., Ericken, S.A., Lynch, L., Patel, J., Yang, F., Searle, X.B., Lou, P., Park, C., Kim, K.H., Henkin, J., Lesniewski, R.
Deposit date:2003-10-09
Release date:2004-10-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Bioorg.Med.Chem.Lett., 14, 2004
1R5G
  • Download 1r5g
  • View 1r5g
Molmil generated image of 1r5g
CRYSTAL STRUCTURE OF METAP2 COMPLEXED WITH A311263
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
Authors:Sheppard, G.S., Wang, J., Kawai, M., BaMaung, N.Y., Craig, R.A., Erickson, S.A., Lynch, L., Patel, J., Yang, F., Searle, X.B., Lou, P., Park, C., Kim, K.H., Henkin, J., Lesniewski, R.
Deposit date:2003-10-10
Release date:2004-10-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Bioorg.Med.Chem.Lett., 14, 2004
1R5H
  • Download 1r5h
  • View 1r5h
Molmil generated image of 1r5h
CRYSTAL STRUCTURE OF METAP2 COMPLEXED WITH A320282
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE
Authors:Sheppard, G.S., Wang, J., Kawai, M., BaMaung, N.Y., Craig, R.A., Erickson, S.A., Lynch, L., Patel, J., Yang, F., Searle, X.B., Lou, P., Park, C., Kim, K.H., Henkin, J., Lesniewski, R.
Deposit date:2003-10-10
Release date:2004-10-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Bioorg.Med.Chem.Lett., 14, 2004
2L84
  • Download 2l84
  • View 2l84
Molmil generated image of 2l84
SOLUTION NMR STRUCTURES OF CBP BROMODOMAIN WITH SMALL MOLECULE J28
Descriptor:CREB-binding protein, 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
Authors:Borah, J.C., Mujtaba, S., Karakikes, I., Zeng, L., Muller, M., Patel, J., Moshkina, N., Morohashi, K., Zhang, W., Gerona-Navarro, G., Hajjar, R.J., Zhou, M.
Deposit date:2011-01-03
Release date:2011-01-19
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:A Small Molecule Binding to the Coactivator CREB-Binding Protein Blocks Apoptosis in Cardiomyocytes.
Chem.Biol., 18, 2011
2L85
  • Download 2l85
  • View 2l85
Molmil generated image of 2l85
SOLUTION NMR STRUCTURES OF CBP BROMODOMAIN WITH SMALL MOLECULE OF HBS
Descriptor:CREB-binding protein, 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
Authors:Borah, J.C., Mujtaba, S., Karakikes, I., Zeng, L., Muller, M., Patel, J., Moshkina, N., Morohashi, K., Zhang, W., Gerona-Navarro, G., Hajjar, R.J., Zhou, M.
Deposit date:2011-01-04
Release date:2011-01-19
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:A Small Molecule Binding to the Coactivator CREB-Binding Protein Blocks Apoptosis in Cardiomyocytes.
Chem.Biol., 18, 2011
5AD2
  • Download 5ad2
  • View 5ad2
Molmil generated image of 5ad2
BIVALENT BINDING TO BET BROMODOMAINS
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
Authors:Waring, M.J., Chen, H., Rabow, A.A., Walker, G., Bobby, R., Boiko, S., Bradbury, R.H., Callis, R., Dale, I., Daniels, D., Flavell, L., Holdgate, G., Jowitt, T.A., Kikhney, A., McAlister, M., Ogg, D., Patel, J., Petteruti, P., Robb, G.R., Robers, M., Stratton, N., Svergun, D.I., Wang, W., Whittaker, D.
Deposit date:2015-08-19
Release date:2016-09-28
Last modified:2016-11-30
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
5AD3
  • Download 5ad3
  • View 5ad3
Molmil generated image of 5ad3
BIVALENT BINDING TO BET BROMODOMAINS
Descriptor:BROMODOMAIN-CONTAINING PROTEIN 4, 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Authors:Waring, M.J., Chen, H., Rabow, A.A., Walker, G., Bobby, R., Boiko, S., Bradbury, R.H., Callis, R., Dale, I., Daniels, D., Flavell, L., Holdgate, G., Jowitt, T.A., Kikhney, A., McAlister, M., Ogg, D., Patel, J., Petteruti, P., Robb, G.R., Robers, M., Stratton, N., Svergun, D.I., Wang, W., Whittaker, D.
Deposit date:2015-08-19
Release date:2016-09-28
Last modified:2016-11-30
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
5FX5
  • Download 5fx5
  • View 5fx5
Molmil generated image of 5fx5
NOVEL INHIBITORS OF HUMAN RHINOVIRUS 3C PROTEASE
Descriptor:RHINOVIRUS 3C PROTEASE, GLYCEROL, TETRAETHYLENE GLYCOL, ...
Authors:Kawatkar, S., Ek, M., Hoesch, V., Gagnon, M., Nilsson, E., Lister, T., Olsson, L., Patel, J., Yu, Q.
Deposit date:2016-02-24
Release date:2016-06-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
5FX6
  • Download 5fx6
  • View 5fx6
Molmil generated image of 5fx6
NOVEL INHIBITORS OF HUMAN RHINOVIRUS 3C PROTEASE
Descriptor:RHINOVIRUS 3C PROTEASE, ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Authors:Kawatkar, S., Ek, M., Hoesch, V., Gagnon, M., Nilsson, E., Lister, T., Olsson, L., Patel, J., Yu, Q.
Deposit date:2016-02-24
Release date:2016-06-22
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
5N7X
  • Download 5n7x
  • View 5n7x
Molmil generated image of 5n7x
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE EWVHPQFEQKAK
Descriptor:Streptavidin, GLU-TRP-VAL-HIS-PRO-GLN-PHE-GLU-GLN-LYS-ALA-LYS Peptide
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-21
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N89
  • Download 5n89
  • View 5n89
Molmil generated image of 5n89
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE GNSFDDWLASKG
Descriptor:Streptavidin, GLY-ASN-SER-PHE-ASP-ASP-TRP-LEU-ALA-SER-LYS-GLY-NH2, GLYCEROL
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-23
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N8B
  • Download 5n8b
  • View 5n8b
Molmil generated image of 5n8b
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE AFPDYLAEYHGG
Descriptor:Streptavidin, ALA-PHE-PRO-ASP-TYR-LEU-ALA-GLU-TYR-HIS-GLY-GLY-NH2
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-23
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N8E
  • Download 5n8e
  • View 5n8e
Molmil generated image of 5n8e
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE RDPAPAWAHGGG
Descriptor:Streptavidin, ARG-ASP-PRO-ALA-PRO-ALA-TRP-ALA-HIS-GLY-GLY-GLY-NH2, SODIUM ION
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-23
Release date:2017-10-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N8J
  • Download 5n8j
  • View 5n8j
Molmil generated image of 5n8j
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE D-AMINO ACID CONTAINING PEPTIDE GYGLANVDESSG
Descriptor:Streptavidin, GLY-DTY-GLY-DLE-DAL-DSG-DVA-DAS-DGL-DSN-DSN-GLY, ISOPROPYL ALCOHOL
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-23
Release date:2017-10-25
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N8T
  • Download 5n8t
  • View 5n8t
Molmil generated image of 5n8t
CRYSTAL STRUCTURE OF STREPTAVIDIN D-AMINO ACID CONTAINING PEPTIDE GDLWQHEATWKKQ
Descriptor:Streptavidin, D-LEUCINE, D-TRYPTOPHAN, ...
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-24
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N8W
  • Download 5n8w
  • View 5n8w
Molmil generated image of 5n8w
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH D-AMINO ACID CONTAINING PEPTIDE GGWHDEATWKPG
Descriptor:Streptavidin, GLY-GLY-DTR-DHI-DAS-DGL-DAL-DTH-DTR-DLY
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-24
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
5N99
  • Download 5n99
  • View 5n99
Molmil generated image of 5n99
CRYSTAL STRUCTURE OF STREPTAVIDIN WITH CYCLIC PEPTIDE NQPWQ
Descriptor:Streptavidin, ASN-GLN-DPR-TRP-GLN
Authors:Lyamichev, V., Goodrich, L., Sullivan, E., Bannen, R., Benz, J., Albert, T., Patel, J.
Deposit date:2017-02-24
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target.
Sci Rep, 7, 2017
1QGX
  • Download 1qgx
  • View 1qgx
Molmil generated image of 1qgx
X-RAY STRUCTURE OF YEAST HAL2P
Descriptor:3',5'-ADENOSINE BISPHOSPHATASE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Albert, A., Yenush, L., Gil-Mascarell, M.R., Rodriguez, P.L., Patel, J., Martinez-Ripoll, M., Blundell, T.L., Serrano, R.
Deposit date:1999-05-10
Release date:2000-01-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray structure of yeast Hal2p, a major target of lithium and sodium toxicity, and identification of framework interactions determining cation sensitivity.
J.Mol.Biol., 295, 2000
4AJJ
  • Download 4ajj
  • View 4ajj
Molmil generated image of 4ajj
RAT LDHA IN COMPLEX WITH 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID AND N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE
Descriptor:L-LACTATE DEHYDROGENASE A CHAIN, N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE, MALONATE ION, ...
Authors:Tucker, J.A., Brassington, C., Hassall, G., Vogtherr, M., Ward, R., Tart, J., Davies, G., Patel, J., Greenwood, R.
Deposit date:2012-02-16
Release date:2012-03-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
5M6Q
  • Download 5m6q
  • View 5m6q
Molmil generated image of 5m6q
CRYSTAL STRUCTURE OF KUTZNERIA ALBIDA TRANSGLUTAMINASE
Descriptor:Uncharacterized protein, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:Steffen, W., Benz, J., Rudolph, M.G.
Deposit date:2016-10-25
Release date:2017-07-26
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of a microbial transglutaminase enabling highly site-specific labeling of proteins.
J. Biol. Chem., 292, 2017
2LQR
  • Download 2lqr
  • View 2lqr
Molmil generated image of 2lqr
NMR STRUCTURE OF IG3 DOMAIN OF PALLADIN
Descriptor:Palladin
Authors:Beck, M.R., Dixon IV, R.D.S., Otey, C.A., Campbell, S.L., Murphy, G.S.
Deposit date:2012-03-13
Release date:2013-01-23
Last modified:2013-09-11
Method:SOLUTION NMR
Cite:Structure and Function of Palladin's Actin Binding Domain.
J.Mol.Biol., 425, 2013
3DXJ
  • Download 3dxj
  • View 3dxj
Molmil generated image of 3dxj
CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS RNA POLYMERASE HOLOENZYME IN COMPLEX WITH THE ANTIBIOTIC MYXOPYRONIN
Descriptor:DNA-directed RNA polymerase subunit alpha; CHAIN A, B, K, ...
Authors:Das, K., Arnold, E.
Deposit date:2008-07-24
Release date:2008-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:The RNA polymerase "switch region" is a target for inhibitors.
Cell(Cambridge,Mass.), 135, 2008
2OAE
  • Download 2oae
  • View 2oae
Molmil generated image of 2oae
CRYSTAL STRUCTURE OF RAT DIPEPTIDYL PEPTIDASE (DPPIV) WITH THIAZOLE-BASED PEPTIDE MIMETIC #31
Descriptor:Dipeptidyl peptidase 4, SULFATE ION, N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE
Authors:Longenecker, K.L., Shuai, Q., Patel, J., Wiedeman, P.
Deposit date:2006-12-15
Release date:2007-02-27
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17, 2007
2YWP
  • Download 2ywp
  • View 2ywp
Molmil generated image of 2ywp
CRYSTAL STRUCTURE OF CHK1 WITH A UREA INHIBITOR
Descriptor:Serine/threonine-protein kinase Chk1, 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
Authors:Park, C.
Deposit date:2007-04-21
Release date:2007-05-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Synthesis and biological evaluation of 1-(2,4,5-trisubstituted phenyl)-3-(5-cyanopyrazin-2-yl)ureas as potent Chk1 kinase inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
<12>