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5HHW
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BU of 5hhw by Molmil
Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
Descriptor: 1,2-ETHANEDIOL, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, Insulin receptor
Authors:Scheufler, C, Izaac, A, Stauffer, F.
Deposit date:2016-01-11
Release date:2016-04-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
6TE6
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BU of 6te6 by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 3).
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-11
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6TEL
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BU of 6tel by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 10).
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, POTASSIUM ION, ...
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-12
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6TEN
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BU of 6ten by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 11).
Descriptor: 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-12
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
1EB3
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BU of 1eb3 by Molmil
YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 4,7-DIOXOSEBACIC ACID COMPLEX
Descriptor: 4,7-DIOXOSEBACIC ACID, 5-AMINOLAEVULINIC ACID DEHYDRATASE, ZINC ION
Authors:Erskine, P.T, Coates, L, Newbold, R, Brindley, A.A, Stauffer, F, Wood, S.P, Warren, M.J, Cooper, J.B, Shoolingin-Jordan, P.M, Neier, R.
Deposit date:2001-07-18
Release date:2001-08-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The X-Ray Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with Two Diacid Inhibitors
FEBS Lett., 503, 2001
1L6S
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BU of 1l6s by Molmil
Crystal Structure of Porphobilinogen Synthase Complexed with the Inhibitor 4,7-Dioxosebacic Acid
Descriptor: 4,7-DIOXOSEBACIC ACID, MAGNESIUM ION, PORPHOBILINOGEN SYNTHASE, ...
Authors:Jaffe, E.K, Kervinen, J, Martins, J, Stauffer, F, Neier, R, Wlodawer, A, Zdanov, A.
Deposit date:2002-03-13
Release date:2002-04-17
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Species-Specific Inhibition of Porphobilinogen Synthase by 4-Oxosebacic Acid
J.Biol.Chem., 277, 2002
1L6Y
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BU of 1l6y by Molmil
Crystal Structure of Porphobilinogen Synthase Complexed with the Inhibitor 4-Oxosebacic Acid
Descriptor: 4-OXODECANEDIOIC ACID, GLYCEROL, MAGNESIUM ION, ...
Authors:Jaffe, E.K, Kervinen, J, Martins, J, Stauffer, F, Neier, R, Wlodawer, A, Zdanov, A.
Deposit date:2002-03-14
Release date:2002-04-17
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Species-Specific Inhibition of Porphobilinogen Synthase by 4-Oxosebacic Acid
J.Biol.Chem., 277, 2002
1GZG
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BU of 1gzg by Molmil
Complex of a Mg2-dependent porphobilinogen synthase from Pseudomonas aeruginosa (mutant D139N) with 5-fluorolevulinic acid
Descriptor: 5-FLUOROLEVULINIC ACID, DELTA-AMINOLEVULINIC ACID DEHYDRATASE, MAGNESIUM ION, ...
Authors:Frere, F, Schubert, W.-D, Stauffer, F, Frankenberg, N, Neier, R, Jahn, D, Heinz, D.W.
Deposit date:2002-05-21
Release date:2002-06-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structure of porphobilinogen synthase from Pseudomonas aeruginosa in complex with 5-fluorolevulinic acid suggests a double Schiff base mechanism.
J. Mol. Biol., 320, 2002
5MVS
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BU of 5mvs by Molmil
Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine]
Descriptor: ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
Authors:Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
Deposit date:2017-01-17
Release date:2017-03-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MW4
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BU of 5mw4 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide]
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ...
Authors:Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
Deposit date:2017-01-18
Release date:2017-03-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MW3
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BU of 5mw3 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine]
Descriptor: (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
Authors:Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
Deposit date:2017-01-18
Release date:2017-03-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
1I8J
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BU of 1i8j by Molmil
CRYSTAL STRUCTURE OF PORPHOBILINOGEN SYNTHASE COMPLEXED WITH THE INHIBITOR 4,7-DIOXOSEBACIC ACID
Descriptor: 4,7-DIOXOSEBACIC ACID, MAGNESIUM ION, PORPHOBILINOGEN SYNTHASE, ...
Authors:Kervinen, J, Jaffe, E.K, Stauffer, F, Neier, R, Wlodawer, A, Zdanov, A.
Deposit date:2001-03-14
Release date:2001-06-20
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mechanistic basis for suicide inactivation of porphobilinogen synthase by 4,7-dioxosebacic acid, an inhibitor that shows dramatic species selectivity.
Biochemistry, 40, 2001
1W31
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BU of 1w31 by Molmil
YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC ACID COMPLEX
Descriptor: 5-HYDROXYLAEVULINIC ACID, DELTA-AMINOLEVULINIC ACID DEHYDRATASE, ZINC ION
Authors:Erskine, P.T, Coates, L, Newbold, R, Brindley, A.A, Stauffer, F, Beaven, G.D.E, Gill, R, Wood, S.P, Warren, M.J, Cooper, J.B, Shoolingin-Jordan, P.M, Neier, R.
Deposit date:2004-07-11
Release date:2005-08-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with the Inhibitor 5-Hydroxylaevulinic Acid
Acta Crystallogr.,Sect.D, 61, 2005
5DTR
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BU of 5dtr by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine]
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
Authors:Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTQ
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BU of 5dtq by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone]
Descriptor: (2,6-dichlorophenyl)(quinolin-6-yl)methanone, Histone-lysine N-methyltransferase, H3 lysine-79 specific
Authors:Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTM
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BU of 5dtm by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide]
Descriptor: 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific
Authors:Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5HZN
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BU of 5hzn by Molmil
Structure of NVP-AEW541 in complex with IGF-1R kinase
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Insulin-like growth factor 1 receptor, ...
Authors:Cowan-Jacob, S.W.
Deposit date:2016-02-02
Release date:2016-04-06
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
7R2B
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BU of 7r2b by Molmil
PI3Kdelta in complex with an inhibitor
Descriptor: (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2022-02-04
Release date:2022-05-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
7R26
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BU of 7r26 by Molmil
PI3K delta in complex with SD5
Descriptor: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2022-02-04
Release date:2022-05-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
7TZ7
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BU of 7tz7 by Molmil
PI3K alpha in complex with an inhibitor
Descriptor: (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Tang, J.
Deposit date:2022-02-15
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
1GJP
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BU of 1gjp by Molmil
SCHIFF-BASE COMPLEX OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE WITH 4-OXOSEBACIC ACID
Descriptor: 4-OXODECANEDIOIC ACID, 5-AMINOLAEVULINIC ACID DEHYDRATASE, ZINC ION
Authors:Erskine, P.T, Coates, L, Newbold, R, Brindley, A.A, Wood, S.P, Warren, M.J, Cooper, J.B, Shoolingin-Jordan, P.M, Neier, R.
Deposit date:2001-08-01
Release date:2001-08-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The X-Ray Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with Two Diacid Inhibitors
FEBS Lett., 503, 2001
5ITD
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BU of 5itd by Molmil
Crystal structure of PI3K alpha with PI3K delta inhibitor
Descriptor: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2016-03-16
Release date:2016-09-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5IS5
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BU of 5is5 by Molmil
Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors
Descriptor: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2016-03-15
Release date:2016-08-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5DGS
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BU of 5dgs by Molmil
Crystal structure of human FPPS in complex with the monophosphonate compound 15
Descriptor: Farnesyl pyrophosphate synthase, {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-08-28
Release date:2016-07-13
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:A General Strategy for Targeting Drugs to Bone.
Angew.Chem.Int.Ed.Engl., 54, 2015
5DGM
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BU of 5dgm by Molmil
Crystal structure of human FPPS in complex with monophosphonate compound 7
Descriptor: Farnesyl pyrophosphate synthase, PHOSPHATE ION, {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-08-28
Release date:2016-07-13
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:A General Strategy for Targeting Drugs to Bone.
Angew.Chem.Int.Ed.Engl., 54, 2015

 

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