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6DGT
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BU of 6dgt by Molmil
Selective PI3K beta inhibitor bound to PI3K delta
分子名称: 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Somoza, J, Villasenor, A, McGrath, M.
登録日2018-05-18
公開日2018-08-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.601 Å)
主引用文献Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
3M8P
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BU of 3m8p by Molmil
HIV-1 RT with NNRTI TMC-125
分子名称: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2010-03-18
公開日2010-05-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
3M8Q
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BU of 3m8q by Molmil
HIV-1 RT with AMINOPYRIMIDINE NNRTI
分子名称: 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2010-03-18
公開日2010-05-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
6PV9
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BU of 6pv9 by Molmil
Human PD-L1 bound to a macrocyclic peptide which blocks the PD-1/PD-L1 interaction
分子名称: Programmed cell death 1 ligand 1, macrocyclic peptide
著者Appleby, T.C, Lad, L, Gross, M.L.
登録日2019-07-19
公開日2020-01-01
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Protein Footprinting and X-ray Crystallography Reveal the Interaction of PD-L1 and a Macrocyclic Peptide.
Biochemistry, 59, 2020
5TH6
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BU of 5th6 by Molmil
Structure determination of a potent, selective antibody inhibitor of human MMP9 (apo MMP9)
分子名称: CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ZINC ION
著者Appleby, T.C, Greenstein, A.E, Kwon, H.J.
登録日2016-09-29
公開日2017-03-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Biochemical characterization and structure determination of a potent, selective antibody inhibitor of human MMP9.
J. Biol. Chem., 292, 2017
5TH9
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BU of 5th9 by Molmil
Structure determination of a potent, selective antibody inhibitor of human MMP9 (GS-5745 bound to MMP-9)
分子名称: CALCIUM ION, COBALT HEXAMMINE(III), GS-5745 Fab heavy chain, ...
著者Appleby, T.C, Greenstein, A.E, Kwon, H.J.
登録日2016-09-29
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.999 Å)
主引用文献Biochemical characterization and structure determination of a potent, selective antibody inhibitor of human MMP9.
J. Biol. Chem., 292, 2017
3E01
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BU of 3e01 by Molmil
HIV-RT with non-nucleoside inhibitor annulated pyrazole 2
分子名称: 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein
著者Harris, S.F, Villasenor, A.
登録日2008-07-30
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
3DYA
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BU of 3dya by Molmil
HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1
分子名称: 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2008-07-25
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
4FZ6
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BU of 4fz6 by Molmil
Crystal structure of spleen tyrosine kinase complexed with [6-((S)-2-Methyl-pyrrolidin-1-yl)-pyridin-2-yl]-(6-phenyl-imidazo[1,2-b]pyridazin-8-yl)-amine
分子名称: N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine, Tyrosine-protein kinase SYK
著者Kuglstatter, A, Slade, M.
登録日2012-07-06
公開日2013-01-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Rational design of highly selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 55, 2012
4I0S
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BU of 4i0s by Molmil
Crystal structure of spleen tyrosine kinase complexed with 2-(6-Chloro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide
分子名称: 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK
著者Kuglstatter, A, Slade, M.
登録日2012-11-19
公開日2013-10-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
4I0T
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BU of 4i0t by Molmil
Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
分子名称: N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK
著者Kuglstatter, A, Slade, M.
登録日2012-11-19
公開日2013-10-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
3NPC
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BU of 3npc by Molmil
Crystal structure of JNK2 complexed with BIRB796
分子名称: 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 9
著者Kuglstatter, A, Ghate, M.
登録日2010-06-28
公開日2010-08-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献X-ray crystal structure of JNK2 complexed with the p38alpha inhibitor BIRB796: Insights into the rational design of DFG-out binding MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PIY
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BU of 3piy by Molmil
Crystal structure of BTK kinase domain complexed with R406
分子名称: 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIZ
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BU of 3piz by Molmil
Crystal structure of BTK kinase domain complexed with (5-Amino-1-o-tolyl-1H-pyrazol-4-yl)-[3-(1-methanesulfonyl-piperidin-4-yl)-phenyl]-methanone
分子名称: Tyrosine-protein kinase BTK, [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
著者Kuglstatter, A, Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ3
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BU of 3pj3 by Molmil
Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide
分子名称: 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ1
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BU of 3pj1 by Molmil
Crystal structure of BTK kinase domain complexed with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
分子名称: 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIX
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BU of 3pix by Molmil
Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one
分子名称: 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ2
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BU of 3pj2 by Molmil
Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
分子名称: 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Tyrosine-protein kinase BTK
著者Kuglstatter, A, Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
6X3Y
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BU of 6x3y by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors
分子名称: Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-21
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4N
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BU of 6x4n by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24)
分子名称: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4O
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BU of 6x4o by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21)
分子名称: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X3R
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BU of 6x3r by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors
分子名称: Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-21
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4P
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BU of 6x4p by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28)
分子名称: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4M
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Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3)
分子名称: Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4Q
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Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33)
分子名称: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
著者Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
登録日2020-05-22
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020

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