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1TKX
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BU of 1tkx by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745
分子名称: 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE, Pol polyprotein, Reverse transcriptase, ...
著者Ren, J, Hopkins, A.L, Stuart, D.I, Stammers, D.K.
登録日2004-06-09
公開日2004-12-07
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2.
J.Med.Chem., 47, 2004
1TKZ
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW429576
分子名称: 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ...
著者Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K.
登録日2004-06-09
公開日2004-12-07
最終更新日2020-01-15
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
1JKH
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CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DMP-266(EFAVIRENZ)
分子名称: (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 RT, A-CHAIN, ...
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-12
公開日2001-10-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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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CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH UC-781
分子名称: 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
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-10-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
8FH4
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BU of 8fh4 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
分子名称: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-13
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.827 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FKO
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BU of 8fko by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-21
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.104 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FJZ
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Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-20
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
1JLB
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BU of 1jlb by Molmil
CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE
分子名称: 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
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-10-03
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献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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BU of 1jlf by Molmil
CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE
分子名称: 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
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-10-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
分子名称: 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, HIV-1 RT A-chain, HIV-1 RT B-chain
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-10-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
分子名称: HIV-1 RT, A-CHAIN, B-CHAIN
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-10-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献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
分子名称: HIV-1 RT A-chain, HIV-1 RT B-chain, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
著者Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-10-03
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献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
8FP3
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PKCeta kinase domain in complex with compound 11
分子名称: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type
著者Johnson, E.
登録日2023-01-03
公開日2023-04-05
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FP1
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BU of 8fp1 by Molmil
PKCeta kinase domain in complex with compound 2
分子名称: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type
著者Johnson, E.
登録日2023-01-03
公開日2023-04-05
最終更新日2023-04-26
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
5EM7
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EGFR kinase domain mutant "TMLR" with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
分子名称: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EM6
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EGFR kinase domain mutant "TMLR" with pyridone compound 19: 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
分子名称: 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EM8
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EGFR kinase domain with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
分子名称: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
5EM5
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BU of 5em5 by Molmil
EGFR kinase domain mutant "TMLR" with pyridone compound 2: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
分子名称: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide, Epidermal growth factor receptor
著者Eigenbrot, C, Yu, C.
登録日2015-11-05
公開日2015-12-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Acs Med.Chem.Lett., 7, 2016
9BI8
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Crystal structure of inhibitor GNE-6893 bound to HPK1
分子名称: (3R,4S)-4-methyloxolan-3-yl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase kinase 1, ...
著者Kiefer, J.R, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Choo, E.F, Heffron, T.P, Wei, B, Siu, M.
登録日2024-04-22
公開日2024-10-02
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Acs Med.Chem.Lett., 15, 2024
9BIK
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BU of 9bik by Molmil
Crystal structure of inhibitor 1 bound to HPK1
分子名称: (1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase kinase 1
著者Kiefer, J.T, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Siu, M, Heffron, T.P, Choo, E.F.
登録日2024-04-23
公開日2024-10-02
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Acs Med.Chem.Lett., 15, 2024
9BJ1
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Crystal structure of inhibitor GNE-6893 bound to HPK1
分子名称: (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one, 1,2-ETHANEDIOL, ...
著者Kiefer, J.R, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Choo, E.F, Heffron, T.P, Wei, B, Siu, M.
登録日2024-04-24
公開日2024-10-02
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Acs Med.Chem.Lett., 15, 2024
6LXG
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BU of 6lxg by Molmil
NMR solution structure of regulatory ACT domain of the Mycobacterium tuberculosis Rel protein
分子名称: GTP pyrophosphokinase
著者Shin, J, Singal, B, Manimekalai, M.S.S, Gruber, G.
登録日2020-02-11
公開日2020-11-04
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Atomic structure of, and valine binding to the regulatory ACT domain of the Mycobacterium tuberculosis Rel protein.
Febs J., 288, 2021
1JLQ
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CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH 739W94
分子名称: 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE, HIV-1 RT, A-CHAIN, ...
著者Ren, J, Stuart, D.I, Stammers, D.K.
登録日2001-07-16
公開日2001-08-22
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1.
J.Med.Chem., 44, 2001
4EKF
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Structure of the Inactive Adenovirus Proteinase at 0.98 Angstrom Resolution
分子名称: Adenain, SODIUM ION
著者Baniecki, M.L, McGrath, W.J, Mangel, W.F.
登録日2012-04-09
公開日2012-10-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Regulation of a Viral Proteinase by a Peptide and DNA in One-dimensional Space: III. ATOMIC RESOLUTION STRUCTURE OF THE NASCENT FORM OF THE ADENOVIRUS PROTEINASE.
J.Biol.Chem., 288, 2013
9EUR
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BU of 9eur by Molmil
Mpro WT from SARS-CoV-2 with 298Q mutation
分子名称: Replicase polyprotein 1a
著者Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y.
登録日2024-03-28
公開日2024-04-17
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2.113 Å)
主引用文献SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024

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