Author results

5ZTK
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SYNCHROTRON STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP HAVING AN NTQ MOTIF
Descriptor:Chloride pumping rhodopsin, CHLORIDE ION, RETINAL, ...
Authors:Yun, J.H., Park, J.H., Park, S.Y., Lee, W.
Deposit date:2018-05-04
Release date:2018-12-05
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Non-cryogenic structure of a chloride pump provides crucial clues to temperature-dependent channel transport efficiency
J. Biol. Chem., 294, 2019
5ZTL
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NON-CRYOGENIC STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP HAVING AN NTQ MOTIF
Descriptor:Chloride pumping rhodopsin, CHLORIDE ION, RETINAL, ...
Authors:Yun, J.H., Park, S.Y., Liu, H., Lee, W.
Deposit date:2018-05-04
Release date:2018-12-05
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Non-cryogenic structure of a chloride pump provides crucial clues to temperature-dependent channel transport efficiency
J. Biol. Chem., 294, 2019
6G4Y
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CRYSTAL STRUCTURE OF MURINE NF-KAPPAB INDUCING KINASE (NIK) IN COMPLEX WITH COMPOUND 1A
Descriptor:Mitogen-activated protein kinase kinase kinase 14, SULFATE ION, 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
Authors:Hole, A.J., Hymowitz, S.G., McEwan, P.A.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6G4Z
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CRYSTAL STRUCTURE OF MURINE NF-KAPPAB INDUCING KINASE (NIK) IN COMPLEX WITH COMPOUND 2F
Descriptor:Mitogen-activated protein kinase kinase kinase 14, 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
Authors:Leonardo-Silvestre, H., McEwan, P.A., Hymowitz, S.G.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6B16
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P21-ACTIVATED KINASE 1 IN COMPLEX WITH A 4-AZAINDOLE INHIBITOR
Descriptor:Serine/threonine-protein kinase PAK 1, N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION
Authors:Rouge, L., Wang, W.
Deposit date:2017-09-16
Release date:2017-10-25
Method:X-RAY DIFFRACTION (2.285 Å)
Cite:Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5W5Q
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MAP4K4 IN COMPLEX WITH INHIBITOR COMPOUND 12 (N3-METHYL-10-(3-METHYL-3-(5-METHYLOXAZOL-2-YL)BUT-1-YN-1-YL)-6,7-DIHYDRO-5H-5,7-METHANOBENZO[C]IMIDAZO[1,2-A]AZEPINE-2,3-DICARBOXAMIDE)
Descriptor:Mitogen-activated protein kinase kinase kinase kinase 4, (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
Authors:Harris, S.F., Wu, P.
Deposit date:2017-06-15
Release date:2018-06-20
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure Based Design of Potent, Selective Inhibitors of Protein Kinase D1
To Be Published
5VSO
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NMR STRUCTURE OF YDJ1 J-DOMAIN, A CYTOSOLIC HSP40 FROM SACCHAROMYCES CEREVISIAE
Descriptor:Yeast dnaJ protein 1
Authors:Ciesielski, S.J., Tonelli, M., Lee, W., Cornilescu, G., Markley, J.L., Schilke, B.A., Ziegelhoffer, T., Craig, E.A.
Deposit date:2017-05-12
Release date:2017-11-01
Last modified:2017-11-15
Method:SOLUTION NMR
Cite:Broadening the functionality of a J-protein/Hsp70 molecular chaperone system.
PLoS Genet., 13, 2017
5VFI
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BRUTON'S TYROSINE KINASE (BTK) WITH GDC-0853
Descriptor:Tyrosine-protein kinase BTK, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, 1,2-ETHANEDIOL, ...
Authors:Steinbacher, S., Eigenbrot, C.
Deposit date:2017-04-07
Release date:2018-02-28
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
5V6L
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CRYSTAL STRUCTURE OF RABBIT ANTI-HIV-1 GP120 V3 FAB 10A37 IN COMPLEX WITH V3 PEPTIDE JR-FL
Descriptor:Light chain of Fab fragment of rabbit anti-HIV1 gp120 V3 mAb 10A37, Heavy chain of Fab fragment of rabbit anti-HIV1 gp120 V3 mAb 10A37, Envelope glycoprotein, ...
Authors:Pan, R., Kong, X.-P.
Deposit date:2017-03-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.549 Å)
Cite:Increased epitope complexity correlated with antibody affinity maturation and a novel binding mode revealed by structures of rabbit antibodies against the third variable loop (V3) of HIV-1 gp120.
J. Virol., 2018
5V6M
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CRYSTAL STRUCTURE OF RABBIT ANTI-HIV-1 GP120 V3 FAB 10A3 IN COMPLEX WITH V3 PEPTIDE CONB
Descriptor:Light chain of Fab fragment of rabbit anti-HIV1 gp120 V3 mAb 10A3, Heavy chain of Fab fragment of rabbit anti-HIV1 gp120 V3 mAb 10A3, Envelope glycoprotein gp120 V3 peptide of Con B sequence, ...
Authors:Pan, R., Kong, X.-P.
Deposit date:2017-03-17
Release date:2018-01-17
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Increased epitope complexity correlated with antibody affinity maturation and a novel binding mode revealed by structures of rabbit antibodies against the third variable loop (V3) of HIV-1 gp120.
J. Virol., 2018
5V0L
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CRYSTAL STRUCTURE OF THE AHR-ARNT HETERODIMER IN COMPLEX WITH THE DRE
Descriptor:Aryl hydrocarbon receptor nuclear translocator, Aryl hydrocarbon receptor, DNA (5'-D(P*GP*GP*AP*TP*TP*GP*CP*GP*TP*GP*AP*GP*AP*AP*CP*TP*G)-3'), ...
Authors:Seok, S.-H., Lee, W., Jiang, L., Bradfield, C.A., Xing, Y.
Deposit date:2017-02-28
Release date:2017-04-19
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (4 Å)
Cite:Structural hierarchy controlling dimerization and target DNA recognition in the AHR transcriptional complex.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5G54
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THE CRYSTAL STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP CLR AT PH 4.5
Descriptor:CHLORIDE PUMP RHODOPSIN, CHLORIDE ION, OLEIC ACID, ...
Authors:Kim, K.L., Kwon, S.K., Jun, S.H., Cha, J.S., Kim, H.Y., Kim, J.H., Cho, H.S.
Deposit date:2016-05-19
Release date:2016-10-19
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif.
Nat.Commun., 7, 2016
5G28
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THE CRYSTAL STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP CLR AT PH 6.0.
Descriptor:CHLORIDE PUMPING RHODOPSIN, CHLORIDE ION, RETINAL, ...
Authors:Kim, K.L., Kwon, S.K., Jun, S.H., Cha, J.S., Kim, H.Y., Kim, J.H., Cho, H.S.
Deposit date:2016-04-07
Release date:2016-10-19
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif.
Nat.Commun., 7, 2016
5G2A
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THE CRYSTAL STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP CLR AT PH 6.0 WITH BROMIDE ION.
Descriptor:CHLORIDE PUMPING RHODOPSIN, BROMIDE ION, RETINAL
Authors:Kim, K.L., Kwon, S.K., Jun, S.H., Cha, J.S., Kim, H.Y., Kim, J.H., Cho, H.S.
Deposit date:2016-04-07
Release date:2016-10-19
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif.
Nat.Commun., 7, 2016
5G2C
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THE CRYSTAL STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP CLR (T102D) MUTANT AT PH 4.5.
Descriptor:CHLORIDE PUMPING RHODOPSIN, OLEIC ACID, CHLORIDE ION, ...
Authors:Kim, K.L., Kwon, S.K., Jun, S.H., Cha, J.S., Kim, H.Y., Kim, J.H., Cho, H.S.
Deposit date:2016-04-07
Release date:2016-10-19
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif.
Nat.Commun., 7, 2016
5G2D
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THE CRYSTAL STRUCTURE OF LIGHT-DRIVEN CHLORIDE PUMP CLR (T102N) MUTANT AT PH 4.5.
Descriptor:CHLORIDE PUMP RHODOPSIN, OLEIC ACID, RETINAL, ...
Authors:Kim, K.L., Kwon, S.K., Jun, S.H., Cha, J.S., Kim, H.Y., Kim, J.H., Cho, H.S.
Deposit date:2016-04-07
Release date:2016-10-19
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif.
Nat.Commun., 7, 2016
5G1D
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THE COMPLEX STRUCTURE OF SYNTENIN-1 PDZ DOMAIN WITH C-TERMINAL EXTENSION
Descriptor:SYNTENIN-1, SYNDECAN-4
Authors:Lee, I., Kim, H., Yun, J.H., Lee, W.
Deposit date:2016-03-25
Release date:2016-11-23
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:New Structural Insight of C-Terminal Region of Syntenin-1, Enhancing the Molecular Dimerization and Inhibitory Function Related on Syndecan-4 Signaling.
Sci.Rep., 6, 2016
5G1E
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THE COMPLEX STRUCTURE OF SYNTENIN-1 PDZ DOMAIN WITH C-TERMINAL EXTENSION
Descriptor:SYNTENIN-1
Authors:Lee, I., Kim, H., Yun, J.H., Lee, W.
Deposit date:2016-03-25
Release date:2016-11-23
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:New Structural Insight of C-Terminal Region of Syntenin-1, Enhancing the Molecular Dimerization and Inhibitory Function Related on Syndecan-4 Signaling.
Sci.Rep., 6, 2016
5IME
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CRYSTAL STRUCTURE OF P21-ACTIVATED KINASE 1 (PAK1) IN COMPLEX WITH COMPOUND 9
Descriptor:Serine/threonine-protein kinase PAK 1, 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Li, D., Wang, W.
Deposit date:2016-03-06
Release date:2016-05-25
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (2.217 Å)
Cite:Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
5EJJ
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CRYSTAL STRUCTURE OF UFSP FROM C.ELEGANS
Descriptor:Ufm1-specific protease
Authors:Kim, K., Ha, B., Kim, E.E.
Deposit date:2015-11-02
Release date:2017-01-18
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The MPN domain of Caenorhabditis elegans UfSP modulates both substrate recognition and deufmylation activity
Biochem. Biophys. Res. Commun., 476, 2016
2N7Y
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NMR STRUCTURE OF METAL-BINDING DOMAIN 1 OF ATP7B
Descriptor:Copper-transporting ATPase 2
Authors:Yu, C., Lee, W., Dmitriev, O.
Deposit date:2015-09-27
Release date:2016-09-28
Last modified:2018-02-14
Method:SOLUTION NMR
Cite:The Structure of Metal Binding Domain 1 of the Copper Transporter ATP7B Reveals Mechanism of a Singular Wilson Disease Mutation.
Sci Rep, 8, 2018
5DHJ
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PIM1 IN COMPLEX WITH CPD4 (3-METHYL-5-(PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDINE)
Descriptor:Serine/threonine-protein kinase pim-1, 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine, PHOSPHATE ION
Authors:Murray, J.M., Wallweber, H.
Deposit date:2015-08-31
Release date:2015-10-28
Last modified:2015-11-11
Method:X-RAY DIFFRACTION (2.457 Å)
Cite:Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5DIA
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PIM1 IN COMPLEX WITH CPD36 ((1S,3S)-N1-(6-(5-(PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDIN-3-YL)PYRIDIN-2-YL)CYCLOHEXANE-1,3-DIAMINE)
Descriptor:Serine/threonine-protein kinase pim-1, (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
Authors:Murray, J.M., Wallweber, H.
Deposit date:2015-08-31
Release date:2015-10-28
Last modified:2015-11-11
Method:X-RAY DIFFRACTION (1.964 Å)
Cite:Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5DGZ
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DISCOVERY OF 3,5-SUBSTITUTED 6-AZAINDAZOLES AS POTENT PAN-PIM INHIBITORS
Descriptor:Serine/threonine-protein kinase pim-1, (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, PHOSPHATE ION
Authors:Murray, J.M., Wallweber, H., Steffek, M.
Deposit date:2015-08-29
Release date:2015-10-28
Last modified:2015-11-11
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5DFP
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CRYSTAL STRUCTURE OF PAK1 IN COMPLEX WITH AN INHIBITOR COMPOUND FRAX1036
Descriptor:Serine/threonine-protein kinase PAK 1, 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE
Authors:Maksimoska, J., Marmorstein, R., Wang, W.
Deposit date:2015-08-27
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015