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3TTJ
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BU of 3ttj by Molmil
Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury
Descriptor: 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10
Authors:Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y.
Deposit date:2011-09-14
Release date:2012-01-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22, 2012
3TTI
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BU of 3tti by Molmil
Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor
Descriptor: GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
Authors:Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y.
Deposit date:2011-09-14
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
1JLB
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BU of 1jlb by Molmil
CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 RT A-chain, HIV-1 RT B-chain
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-16
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
1JLC
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BU of 1jlc by Molmil
CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-2
Descriptor: HIV-1 RT A-chain, HIV-1 RT B-chain, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-16
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
1JLE
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BU of 1jle by Molmil
CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE
Descriptor: HIV-1 RT, A-CHAIN, B-CHAIN
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-16
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
1JLA
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BU of 1jla by Molmil
CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH TNK-651
Descriptor: 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, HIV-1 RT A-chain, HIV-1 RT B-chain
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-16
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
1JLF
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CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 RT A-chain, HIV-1 RT B-chain
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-16
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
1JKH
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BU of 1jkh by Molmil
CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DMP-266(EFAVIRENZ)
Descriptor: (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 RT, A-CHAIN, ...
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-12
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
1JLG
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BU of 1jlg by Molmil
CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH UC-781
Descriptor: 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, HIV-1 RT A-chain, HIV-1 RT B-chain
Authors:Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
Deposit date:2001-07-16
Release date:2001-10-03
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
J.Mol.Biol., 312, 2001
4OTI
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BU of 4oti by Molmil
Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib
Descriptor: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Serine/threonine-protein kinase N1
Authors:Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B.
Deposit date:2014-02-13
Release date:2014-08-27
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
4OTG
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BU of 4otg by Molmil
Crystal Structure of PRK1 Catalytic Domain in Complex with Lestaurtinib
Descriptor: Lestaurtinib, Serine/threonine-protein kinase N1
Authors:Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B.
Deposit date:2014-02-13
Release date:2014-08-27
Last modified:2022-12-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
4OTH
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BU of 4oth by Molmil
Crystal Structure of PRK1 Catalytic Domain in Complex with Ro-31-8220
Descriptor: BISINDOLYLMALEIMIDE IX, Serine/threonine-protein kinase N1
Authors:Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B.
Deposit date:2014-02-13
Release date:2014-08-27
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
4OTD
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BU of 4otd by Molmil
Crystal Structure of PRK1 Catalytic Domain
Descriptor: Serine/threonine-protein kinase N1
Authors:Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B.
Deposit date:2014-02-13
Release date:2014-08-27
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
5V3O
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BU of 5v3o by Molmil
Cereblon in complex with DDB1 and CC-220
Descriptor: (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione, DNA damage-binding protein 1, Protein cereblon, ...
Authors:Matyskiela, M, Pagarigan, B, Chamberlain, P.
Deposit date:2017-03-07
Release date:2017-05-03
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:A Cereblon Modulator (CC-220) with Improved Degradation of Ikaros and Aiolos.
J. Med. Chem., 61, 2018
4WNM
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BU of 4wnm by Molmil
SYK catalytic domain in complex with a potent triazolopyridine inhibitor
Descriptor: N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine, SULFATE ION, Tyrosine-protein kinase SYK
Authors:Jackson, P.J.
Deposit date:2014-10-13
Release date:2016-01-20
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Novel Triazolopyridine-Based Spleen Tyrosine Kinase Inhibitor That Arrests Joint Inflammation.
Plos One, 11, 2016
6XK9
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Cereblon in complex with DDB1, CC-90009, and GSPT1
Descriptor: 2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide, DNA damage-binding protein 1, Eukaryotic peptide chain release factor GTP-binding subunit ERF3A, ...
Authors:Clayton, T.L, Tran, E.T, Zhu, J, Pagarigan, B.E, Matyskiela, M.E, Chamberlain, P.P.
Deposit date:2020-06-25
Release date:2020-12-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.64 Å)
Cite:CC-90009, a novel cereblon E3 ligase modulator, targets acute myeloid leukemia blasts and leukemia stem cells.
Blood, 137, 2021
1S1T
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BU of 1s1t by Molmil
Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with UC-781
Descriptor: 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, PHOSPHATE ION, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1S1X
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Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1S1V
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BU of 1s1v by Molmil
Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with TNK-651
Descriptor: 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1S1W
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BU of 1s1w by Molmil
Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781
Descriptor: 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1S1U
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BU of 1s1u by Molmil
Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1TL3
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BU of 1tl3 by Molmil
Crystal structure of hiv-1 reverse transcriptase in complex with gw450557
Descriptor: 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ...
Authors:Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K.
Deposit date:2004-06-09
Release date:2004-12-07
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
1TKT
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BU of 1tkt by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW426318
Descriptor: 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K.
Deposit date:2004-06-09
Release date:2004-12-07
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
1TL1
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BU of 1tl1 by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW451211
Descriptor: 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ...
Authors:Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K.
Deposit date:2004-06-09
Release date:2004-12-07
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
1TKZ
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BU of 1tkz by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW429576
Descriptor: 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ...
Authors:Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K.
Deposit date:2004-06-09
Release date:2004-12-07
Last modified:2020-01-15
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004

 

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