Author results

1CVI
  • Download 1cvi
  • View 1cvi
Molmil generated image of 1cvi
CRYSTAL STRUCTURE OF HUMAN PROSTATIC ACID PHOSPHATASE
Descriptor:PROSTATIC ACID PHOSPHATASE, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Jakob, C.G., Lewinski, K., Kuciel, R., Ostrowski, W., Lebioda, L.
Deposit date:1999-08-23
Release date:1999-08-31
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of human prostatic acid phosphatase .
Prostate, 42, 2000
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
4PGA
  • Download 4pga
  • View 4pga
Molmil generated image of 4pga
GLUTAMINASE-ASPARAGINASE FROM PSEUDOMONAS 7A
Descriptor:GLUTAMINASE-ASPARAGINASE, SULFATE ION, AMMONIUM ION
Authors:Jakob, C.G., Lewinski, K., Lacount, M.W., Roberts, J., Lebioda, L.
Deposit date:1997-01-14
Release date:1997-07-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Ion binding induces closed conformation in Pseudomonas 7A glutaminase-asparaginase (PGA): crystal structure of the PGA-SO4(2-)-NH4+ complex at 1.7 A resolution.
Biochemistry, 36, 1997
6BKX
  • Download 6bkx
  • View 6bkx
Molmil generated image of 6bkx
NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD1
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKY
  • Download 6bky
  • View 6bky
Molmil generated image of 6bky
NOVEL BINDING MODES OF INHIBITION OF WILD-TYPE IDH1: ALLOSTERIC INHIBITION WITH CMPD2
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKZ
  • Download 6bkz
  • View 6bkz
Molmil generated image of 6bkz
NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: NON-EQUIVALENT ALLOSTERIC INHIBITION WITH CMPD3
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL0
  • Download 6bl0
  • View 6bl0
Molmil generated image of 6bl0
NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1:DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD11
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL1
  • Download 6bl1
  • View 6bl1
Molmil generated image of 6bl1
NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD13
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, ISOCITRIC ACID, (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL2
  • Download 6bl2
  • View 6bl2
Molmil generated image of 6bl2
NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD15
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
5CPR
  • Download 5cpr
  • View 5cpr
Molmil generated image of 5cpr
THE NOVEL SUV4-20 INHIBITOR A-196 VERIFIES A ROLE FOR EPIGENETICS IN GENOMIC INTEGRITY
Descriptor:Histone-lysine N-methyltransferase SUV420H1, ZINC ION, S-ADENOSYLMETHIONINE, ...
Authors:Jakob, C.G., Upadhyay, A.K., Sun, C.
Deposit date:2015-07-21
Release date:2017-01-25
Last modified:2017-02-22
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.
Nat. Chem. Biol., 13, 2017
5K0M
  • Download 5k0m
  • View 5k0m
Molmil generated image of 5k0m
TARGETING THE PRC2 COMPLEX THROUGH A NOVEL PROTEIN-PROTEIN INTERACTION INHIBITOR OF EED
Descriptor:Polycomb protein EED, (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
Authors:Jakob, C.G., Bigelow, L.J., Zhu, H., Sun, C.
Deposit date:2016-05-17
Release date:2017-01-25
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
5KJ2
  • Download 5kj2
  • View 5kj2
Molmil generated image of 5kj2
THE NOVEL P300/CBP INHIBITOR A-485 UNCOVERS A UNIQUE MECHANISM OF ACTION TO TARGET AR IN CASTRATE RESISTANT PROSTATE CANCER
Descriptor:Histone acetyltransferase p300, N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide, SODIUM ION
Authors:Jakob, C.G., Qiu, W., Edalji, R.P., Sun, C.
Deposit date:2016-06-17
Release date:2017-09-27
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.
Nature, 550, 2017
5U69
  • Download 5u69
  • View 5u69
Molmil generated image of 5u69
POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: (3R,4S)-1-[(2-METHOXYPHENYL)METHYL]-N,N-DIMETHYL-4-(1-METHYLINDOL-3-YL)PYRROLIDIN-3-AMINE
Descriptor:Polycomb protein EED, (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
Authors:Jakob, C.G., Zhu, H.
Deposit date:2016-12-07
Release date:2017-03-15
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U6D
  • Download 5u6d
  • View 5u6d
Molmil generated image of 5u6d
POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: 2-[4-(4-{(3S,4R)-4-(DIMETHYLAMINO)-1-[(2-FLUORO-6-METHYLPHENYL)METHYL]PYRROLIDIN-3-YL}PHENYL)-1H-PYRAZOL-1-YL]ACETAMIDE
Descriptor:Polycomb protein EED, 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
Authors:Jakob, C.G., Zhu, H.
Deposit date:2016-12-07
Release date:2017-03-15
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U8A
  • Download 5u8a
  • View 5u8a
Molmil generated image of 5u8a
POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: (3R,4S)-1-[(2-BROMO-6-FLUOROPHENYL)METHYL]-N,N-DIMETHYL-4-(1-METHYL-1H-INDOL-3-YL)PYRROLIDIN-3-AMINE
Descriptor:Polycomb protein EED, (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Authors:Jakob, C.G., Zhu, H.
Deposit date:2016-12-14
Release date:2017-03-15
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U8F
  • Download 5u8f
  • View 5u8f
Molmil generated image of 5u8f
POLYCOMB PROTEIN EED IN COMPLEX WITH INHIBITOR: (3R,4S)-1-[(1S)-7-FLUORO-2,3-DIHYDRO-1H-INDEN-1-YL]-N,N-DIMETHYL-4-(1-METHYL-1H-INDOL-3-YL)PYRROLIDIN-3-AMINE
Descriptor:Polycomb protein EED, (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
Authors:Jakob, C.G., Zhu, H.
Deposit date:2016-12-14
Release date:2017-03-15
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.343 Å)
Cite:SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
6NCN
  • Download 6ncn
  • View 6ncn
Molmil generated image of 6ncn
FRAGMENT-BASED DISCOVERY OF AN APOE4 STABILIZER
Descriptor:Apolipoprotein E, 1-(3-chlorophenyl)cyclobutane-1-carboximidamide
Authors:Jakob, C.G., Qiu, W.
Deposit date:2018-12-11
Release date:2019-04-17
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
6NCO
  • Download 6nco
  • View 6nco
Molmil generated image of 6nco
FRAGMENT-BASED DISCOVERY OF AN APOE4 STABILIZER
Descriptor:Apolipoprotein E, 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
Authors:Jakob, C.G., Qiu, W.
Deposit date:2018-12-11
Release date:2019-04-17
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.707 Å)
Cite:Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
1RRI
  • Download 1rri
  • View 1rri
Molmil generated image of 1rri
DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3] TRIAZOLO [4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
Descriptor:Dihydroneopterin aldolase, 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-08
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
1RRW
  • Download 1rrw
  • View 1rrw
Molmil generated image of 1rrw
DHNA COMPLEXED WITH 9-METHYLGUANINE
Descriptor:Dihydroneopterin aldolase, 9-METHYLGUANINE
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
1RRY
  • Download 1rry
  • View 1rry
Molmil generated image of 1rry
DHNA COMPLEXED WITH 2-AMINO-4-HYDROXY-5-CARBOXYETHYLPYRIMIDINE
Descriptor:Dihydroneopterin aldolase, 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
1RS2
  • Download 1rs2
  • View 1rs2
Molmil generated image of 1rs2
DHNA COMPLEX WITH 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
Descriptor:Dihydroneopterin aldolase, 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
1RS4
  • Download 1rs4
  • View 1rs4
Molmil generated image of 1rs4
DHNA, 7,8-DIHYDRONEOPTERIN ALDOLASE COMPLEXED WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
Descriptor:Dihydroneopterin aldolase, 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
1RSD
  • Download 1rsd
  • View 1rsd
Molmil generated image of 1rsd
DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE
Descriptor:Dihydroneopterin aldolase, 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
1RSI
  • Download 1rsi
  • View 1rsi
Molmil generated image of 1rsi
DHNA COMPLEX WITH 2-AMINO-5-BROMO-3-HYDROXY-6-PHENYLPYRIMIDINE
Descriptor:Dihydroneopterin aldolase, 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
Authors:Sanders, W.J., Nienaber, V.L., Lerner, C.G., McCall, J.O., Merrick, S.M., Swanson, S.J., Harlan, J.E., Stoll, V.S., Stamper, G.F., Betz, S.F., Condroski, K.R., Meadows, R.P., Severin, J.M., Walter, K.A., Magdalinos, P., Jakob, C.G., Wagner, R., Beutel, B.A.
Deposit date:2003-12-09
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
<12>