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6ZYJ
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BU of 6zyj by Molmil
Crystal structure of Hsc70 ATPase domain in complex with ADP and calcium
Descriptor: ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ...
Authors:Yan, Y, Preissler, S, Ron, D.
Deposit date:2020-08-01
Release date:2020-12-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes.
Elife, 9, 2020
6ZYH
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BU of 6zyh by Molmil
Crystal structure of GRP78 (70kDa heat shock protein 5 / BiP) ATPase domain in complex with ADP and calcium
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Endoplasmic reticulum chaperone BiP
Authors:Yan, Y, Preissler, S, Ron, D.
Deposit date:2020-08-01
Release date:2020-12-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes.
Elife, 9, 2020
3NAX
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BU of 3nax by Molmil
PDK1 in complex with inhibitor MP7
Descriptor: 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1
Authors:Yan, Y, Munshi, S.K, Allison, T.
Deposit date:2010-06-02
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor.
J.Biol.Chem., 286, 2011
3NAY
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BU of 3nay by Molmil
PDK1 in complex with inhibitor MP6
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one
Authors:Yan, Y, Munshi, S.K, Allison, T.
Deposit date:2010-06-02
Release date:2010-11-24
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Selective inhibition of PDK1 using an allosteric kinase inhibitor and RNAi impairs cancer cell migration and anchorage-independent growth of primary tumor lines
J.Biol.Chem., 2010
2HOG
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BU of 2hog by Molmil
crystal structure of Chek1 in complex with inhibitor 20
Descriptor: (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL, Serine/threonine-protein kinase Chk1
Authors:Yan, Y, Ikuta, M.
Deposit date:2006-07-14
Release date:2007-04-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:3-(Indol-2-yl)indazoles as Chek1 kinase inhibitors: Optimization of potency and selectivity via substitution at C6.
Bioorg.Med.Chem.Lett., 16, 2006
2FKY
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BU of 2fky by Molmil
crystal structure of KSP in complex with inhibitor 13
Descriptor: (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-01-05
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
3C6T
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BU of 3c6t by Molmil
Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14
Descriptor: 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide, Reverse transcriptase
Authors:Yan, Y, Prasad, S.
Deposit date:2008-02-05
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
2FL2
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BU of 2fl2 by Molmil
crystal structure of KSP in complex with inhibitor 19
Descriptor: (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-01-05
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
2FL6
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BU of 2fl6 by Molmil
crystal structure of KSP in complex with inhibitor 6
Descriptor: (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-01-05
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
3I0R
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BU of 3i0r by Molmil
crystal structure of HIV reverse transcriptase in complex with inhibitor 3
Descriptor: Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT
Authors:Yan, Y, Prasad, S.
Deposit date:2009-06-25
Release date:2009-08-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
3I0S
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BU of 3i0s by Molmil
crystal structure of HIV reverse transcriptase in complex with inhibitor 7
Descriptor: Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT
Authors:Yan, Y, Prasad, S.
Deposit date:2009-06-25
Release date:2009-08-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
4AJT
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BU of 4ajt by Molmil
The crystal structure of mouse protein-Z dependent protease inhibitor(mZPI)
Descriptor: PROTEIN Z-DEPENDENT PROTEASE INHIBITOR
Authors:Yan, Y, Zhou, A.
Deposit date:2012-02-19
Release date:2012-12-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis for Catalytic Activation of Protein Z-Dependent Protease Inhibitor (Zpi) by Protein Z.
Blood, 120, 2012
3F9N
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BU of 3f9n by Molmil
Crystal structure of chk1 kinase in complex with inhibitor 38
Descriptor: 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one, SULFATE ION, Serine/threonine-protein kinase Chk1
Authors:Yan, Y, Munshi, S, Ikuta, M.
Deposit date:2008-11-14
Release date:2009-01-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of thioquinazolinones, allosteric Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3CJO
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BU of 3cjo by Molmil
Crystal structure of KSP in complex with inhibitor 30
Descriptor: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2008-03-13
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. 9. Discovery of (2S)-4-(2,5-difluorophenyl)-n-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide (MK-0731) for the treatment of taxane-refractory cancer.
J.Med.Chem., 51, 2008
2RF2
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BU of 2rf2 by Molmil
HIV reverse transcriptase in complex with inhibitor 7e (NNRTI)
Descriptor: 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide, Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT)
Authors:Yan, Y, Prasad, S.
Deposit date:2007-09-27
Release date:2008-01-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs).
Bioorg.Med.Chem.Lett., 18, 2008
3T1A
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BU of 3t1a by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (K103N mutant) in Complex with Inhibitor M05
Descriptor: 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine, Reverse Transcriptase
Authors:Yan, Y, Reid, J.
Deposit date:2011-07-21
Release date:2011-10-26
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase.
J.Med.Chem., 54, 2011
3T19
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BU of 3t19 by Molmil
Crystal structure of HIV-1 reverse transcriptase (wild type) in complex with inhibitor M05
Descriptor: 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine, Reverse Transcriptase
Authors:Yan, Y, Reid, J.
Deposit date:2011-07-21
Release date:2011-10-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase.
J.Med.Chem., 54, 2011
2Q2Z
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BU of 2q2z by Molmil
Crystal Structure of KSP in Complex with Inhibitor 22
Descriptor: 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2007-05-29
Release date:2007-09-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
3TAM
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BU of 3tam by Molmil
Crystal structure of HIV-1 reverse transcriptase (K103N mutant) in complex with inhibitor M06
Descriptor: 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Yan, Y.
Deposit date:2011-08-04
Release date:2011-10-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Design and synthesis of pyridone inhibitors of non-nucleoside reverse transcriptase.
Bioorg.Med.Chem.Lett., 21, 2011
2Q2Y
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BU of 2q2y by Molmil
Crystal Structure of KSP in complex with Inhibitor 1
Descriptor: 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2007-05-29
Release date:2007-09-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
2QHM
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BU of 2qhm by Molmil
crystal structure of Chek1 in complex with inhibitor 2a
Descriptor: (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE, Serine/threonine-protein kinase Chk1
Authors:Yan, Y, Munshi, S.
Deposit date:2007-07-02
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
3LP3
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BU of 3lp3 by Molmil
p15 HIV RNaseH domain with inhibitor MK3
Descriptor: 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, p15
Authors:Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3LP2
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BU of 3lp2 by Molmil
HIV-1 reverse transcriptase with inhibitor
Descriptor: 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ...
Authors:Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3LP1
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BU of 3lp1 by Molmil
HIV-1 reverse transcriptase with inhibitor
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one, MANGANESE (II) ION, ...
Authors:Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3LP0
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BU of 3lp0 by Molmil
HIV-1 reverse transcriptase with inhibitor
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ...
Authors:Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010

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