Author results

5TEG
  • Download 5teg
  • View 5teg
Molmil generated image of 5teg
CRYSTAL STRUCTURE OF HSETD8 IN COMPLEX WITH HISTONE H4K20 NORLEUCINE MUTANT PEPTIDE AND S-ADENOSYLMETHIONINE
Descriptor:N-lysine methyltransferase KMT5A, Histone H4 mutant peptide with H4K20norleucine, S-ADENOSYLMETHIONINE
Authors:Judge, R.A., Petros, A.M.
Deposit date:2016-09-21
Release date:2016-12-07
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.
ACS Med Chem Lett, 7, 2016
5VHB
  • Download 5vhb
  • View 5vhb
Molmil generated image of 5vhb
CRYSTAL STRUCTURE OF PROTEIN KINASE A IN COMPLEX WITH THE PKI PEPTIDE AND AMINOBENZOTHIAZOLE BASED INHIBITOR
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, PKI peptide, N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide
Authors:Judge, R.A.
Deposit date:2017-04-12
Release date:2018-01-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19, 2018
5VI9
  • Download 5vi9
  • View 5vi9
Molmil generated image of 5vi9
CRYSTAL STRUCTURE OF PROTEIN KINASE A IN COMPLEX WITH THE PKI PEPTIDE AND AMINOBENZOTHIAZOLE BASED INHIBITORS
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, PKI peptide, N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine
Authors:Judge, R.A.
Deposit date:2017-04-14
Release date:2018-01-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19, 2018
5VIB
  • Download 5vib
  • View 5vib
Molmil generated image of 5vib
CRYSTAL STRUCTURE OF PROTEIN KINASE A IN COMPLEX WITH THE PKI PEPTIDE AND AMINOBENZOTHIAZOLE BASED INHIBITORS
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, PKI peptide, 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
Authors:Judge, R.A.
Deposit date:2017-04-14
Release date:2018-01-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Chembiochem, 19, 2018
5VAR
  • Download 5var
  • View 5var
Molmil generated image of 5var
CRYSTAL STRUCTURE OF KDM4A TANDEM TUDOR DOMAIN IN COMPLEX WITH A TRI-METHYL LYSINE COMPETITIVE INHIBITOR
Descriptor:Lysine-specific demethylase 4A, (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
Authors:Judge, R.A., Upadhyay, A.K.
Deposit date:2017-03-27
Release date:2018-03-28
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Targeting lysine specific demethylase 4A (KDM4A) tandem TUDOR domain - A fragment based approach.
Bioorg. Med. Chem. Lett., 28, 2018
5VKC
  • Download 5vkc
  • View 5vkc
Molmil generated image of 5vkc
CRYSTAL STRUCTURE OF MCL-1 IN COMPLEX WITH A BIM COMPETITIVE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid, ZINC ION
Authors:Judge, R.A., Souers, A.J.
Deposit date:2017-04-21
Release date:2017-05-03
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
6B4L
  • Download 6b4l
  • View 6b4l
Molmil generated image of 6b4l
CRYSTAL STRUCTURE OF MCL-1 IN COMPLEX WITH A BIM COMPETITIVE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Authors:Judge, R.A., Souers, A.J.
Deposit date:2017-09-26
Release date:2017-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
6B4U
  • Download 6b4u
  • View 6b4u
Molmil generated image of 6b4u
CRYSTAL STRUCTURE OF MCL-1 IN COMPLEX WITH A BIM COMPETITIVE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Authors:Judge, R.A., Souers, A.J.
Deposit date:2017-09-27
Release date:2017-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
6E99
  • Download 6e99
  • View 6e99
Molmil generated image of 6e99
CRYSTAL STRUCTURE OF PROTEIN KINASE A IN COMPLEX WITH THE PKI PEPTIDE AND AN AMINO-PYRIDINYLBENZAMIDE BASED INHIBITOR.
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, PKI peptide, 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
Authors:Judge, R.A., Hobson, A.D.
Deposit date:2018-07-31
Release date:2018-11-14
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6E9L
  • Download 6e9l
  • View 6e9l
Molmil generated image of 6e9l
CRYSTAL STRUCTURE OF PROTEIN KINASE A IN COMPLEX WITH THE PKI PEPTIDE AND A PYRIDINYLBENZAMIDE BASED INHIBITOR
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, PKI peptide, N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
Authors:Judge, R.A., Hobson, A.D.
Deposit date:2018-08-01
Release date:2018-11-14
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6E9W
  • Download 6e9w
  • View 6e9w
Molmil generated image of 6e9w
CRYSTAL STRUCTURE OF ROCK1 WITH A PYRIDINYLBENZAMIDE BASED INHIBITOR
Descriptor:Rho-associated protein kinase 1, N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, SULFATE ION
Authors:Judge, R.A., Hobson, A.D.
Deposit date:2018-08-01
Release date:2018-11-14
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6ED6
  • Download 6ed6
  • View 6ed6
Molmil generated image of 6ed6
CRYSTAL STRUCTURE OF ROCK2 WITH A PYRIDINYLBENZAMIDE BASED INHIBITOR
Descriptor:Rho-associated protein kinase 2, N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
Authors:Judge, R.A., Hobson, A.D.
Deposit date:2018-08-08
Release date:2018-11-14
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
4HJJ
  • Download 4hjj
  • View 4hjj
Molmil generated image of 4hjj
STRUCTURE REVEALS FUNCTION OF THE DUAL VARIABLE DOMAIN IMMUNOGLOBULIN (DVD-IG) MOLECULE
Descriptor:Interleukin-18, Anti-IL12 Anti-IL18 DFab Heavy Chain, Anti-IL12 Anti-IL18 DFab Light Chain, ...
Authors:Jakob, C.G., Edalji, R., Judge, R.A., DiGiammarino, E., Li, Y., Gu, J., Ghayur, T.
Deposit date:2012-10-12
Release date:2013-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure reveals function of the dual variable domain immunoglobulin (DVD-Ig[TM]) molecule
MAbs, 5, 2013
4OCX
  • Download 4ocx
  • View 4ocx
Molmil generated image of 4ocx
FAB COMPLEX WITH METHOTREXATE
Descriptor:Fab ADD056 Heavy Chain, Fab ADD056 Light Chain, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID
Authors:Longenecker, K.L., Judge, R.A., Gayda, S., Manoj, S., Saldana, S., Ruan, Q., Swift, K., Tetin, S.
Deposit date:2014-01-09
Release date:2014-07-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Water channel in the binding site of a high affinity anti-methotrexate antibody.
Biochemistry, 53, 2014
4OCY
  • Download 4ocy
  • View 4ocy
Molmil generated image of 4ocy
FAB FOR METHOTREXATE (UNBOUND APO)
Descriptor:Fab ADD058 Heavy Chain, Fab ADD058 Light Chain
Authors:Longenecker, K.L., Judge, R.A., Gayda, S., Manoj, S., Saldana, S., Ruan, Q., Swift, K., Tetin, S.
Deposit date:2014-01-09
Release date:2014-07-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Water channel in the binding site of a high affinity anti-methotrexate antibody.
Biochemistry, 53, 2014
5DYO
  • Download 5dyo
  • View 5dyo
Molmil generated image of 5dyo
FAB43.1 COMPLEX WITH FLOURESCEIN
Descriptor:Fab 43.1 Heavy Chain, Fab 43.1 Light Chain, 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, ...
Authors:Longenecker, K.L., Judge, R.A.
Deposit date:2015-09-25
Release date:2016-01-27
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Three-dimensional structure, binding, and spectroscopic characteristics of the monoclonal antibody 43.1 directed to the carboxyphenyl moiety of fluorescein.
Biopolymers, 105, 2016
5EUD
  • Download 5eud
  • View 5eud
Molmil generated image of 5eud
S1P LYASE BACTERIAL SURROGATE BOUND TO N-(1-(4-(3-HYDROXYPROP-1-YN-1-YL)PHENYL)-2-((4-METHOXY-2,5-DIMETHYLBENZYL)AMINO)ETHYL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
Descriptor:Putative sphingosine-1-phosphate lyase, PHOSPHATE ION, ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
Authors:Argiriadi, M.A., Banach, D., Radziejewska, E., Marchie, S., DiMauro, J., Dinges, J., Dominguez, E., Hutchins, C., Judge, R.A., Queeney, K., Wallace, G., Harris, C.M.
Deposit date:2015-11-18
Release date:2016-03-16
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
5EUE
  • Download 5eue
  • View 5eue
Molmil generated image of 5eue
S1P LYASE BACTERIAL SURROGATE BOUND TO N-(2-((4-METHOXY-2,5-DIMETHYLBENZYL)AMINO)-1-PHENYLETHYL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
Descriptor:Putative sphingosine-1-phosphate lyase, ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide, PHOSPHATE ION
Authors:Argiriadi, M.A., Banach, D., Radziejewska, E., Marchie, S., DiMauro, J., Dinges, J., Dominguez, E., Hutchins, C., Judge, R.A., Queeney, K., Wallace, G., Harris, C.M.
Deposit date:2015-11-18
Release date:2016-03-16
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
2EA2
  • Download 2ea2
  • View 2ea2
Molmil generated image of 2ea2
H-METAP2 COMPLEXED WITH A773812
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID
Authors:Park, C.H.
Deposit date:2007-01-30
Release date:2008-02-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids
Bioorg.Med.Chem.Lett., 17, 2007
2EA4
  • Download 2ea4
  • View 2ea4
Molmil generated image of 2ea4
H-METAP2 COMPLEXED WITH A797859
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
Authors:Park, C.H.
Deposit date:2007-01-30
Release date:2008-02-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids
Bioorg.Med.Chem.Lett., 17, 2007
2E9N
  • Download 2e9n
  • View 2e9n
Molmil generated image of 2e9n
STRUCTURE OF H-CHK1 COMPLEXED WITH A767085
Descriptor:Serine/threonine-protein kinase Chk1, 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Bioorg.Med.Chem., 15, 2007
2E9O
  • Download 2e9o
  • View 2e9o
Molmil generated image of 2e9o
STRUCTURE OF H-CHK1 COMPLEXED WITH AA582939
Descriptor:Serine/threonine-protein kinase Chk1, 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
Authors:Park, C.
Deposit date:2007-01-26
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Bioorg.Med.Chem., 15, 2007
2QF6
  • Download 2qf6
  • View 2qf6
Molmil generated image of 2qf6
HSP90 COMPLEXED WITH A56322
Descriptor:Heat shock protein HSP 90-alpha, 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Authors:Park, C.H.
Deposit date:2007-06-26
Release date:2008-07-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Chem.Biol.Drug Des., 70, 2007
2QFO
  • Download 2qfo
  • View 2qfo
Molmil generated image of 2qfo
HSP90 COMPLEXED WITH A143571 AND A516383
Descriptor:Heat shock protein HSP 90-alpha, 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE, (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
Authors:Park, C.H.
Deposit date:2007-06-27
Release date:2008-07-01
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
CHEM.BIOL.DRUG DES., 70, 2007
2QG0
  • Download 2qg0
  • View 2qg0
Molmil generated image of 2qg0
HSP90 COMPLEXED WITH A943037
Descriptor:Heat shock protein HSP 90-alpha, N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Authors:Park, C.H.
Deposit date:2007-06-28
Release date:2008-07-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Chem.Biol.Drug Des., 70, 2007
<12>