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5EPL
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Crystal Structure of chromodomain of CBX4 in complex with inhibitor UNC3866
分子名称: E3 SUMO-protein ligase CBX4, UNKNOWN ATOM OR ION, unc3866
著者Liu, Y, Tempel, W, Walker, J.R, Stuckey, J.I, Dickson, B.M, James, L.I, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2015-11-11
公開日2015-12-23
最終更新日2019-11-27
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1.
Nat.Chem.Biol., 12, 2016
5DNY
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BU of 5dny by Molmil
Structure of the ATPrS-Mre11/Rad50-DNA complex
分子名称: DNA (27-MER), DNA double-strand break repair Rad50 ATPase,DNA double-strand break repair Rad50 ATPase, DNA double-strand break repair protein Mre11, ...
著者Liu, Y.
登録日2015-09-10
公開日2016-02-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3.11 Å)
主引用文献ATP-dependent DNA binding, unwinding, and resection by the Mre11/Rad50 complex.
Embo J., 35, 2016
6MX8
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BU of 6mx8 by Molmil
Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib
分子名称: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor
著者Dougan, D.R, Zhou, T.
登録日2018-10-30
公開日2018-12-12
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
J. Med. Chem., 59, 2016
5EGS
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BU of 5egs by Molmil
Human PRMT6 with bound fragment-type inhibitor
分子名称: 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
著者Steuber, H, Egner, U, Kania, J, Wu, H, Brown, P.J.
登録日2015-10-27
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
J.Med.Chem., 59, 2016
5EQY
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BU of 5eqy by Molmil
Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)
分子名称: 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, Choline kinase alpha
著者Zhou, T, Zhu, X, Dalgarno, D.C.
登録日2015-11-13
公開日2016-01-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
7O2C
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BU of 7o2c by Molmil
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035
分子名称: (2S)-1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
著者Steuber, H.
登録日2021-03-30
公開日2021-07-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
7O2A
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BU of 7o2a by Molmil
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15
分子名称: (2S)-1-(4-azanylpiperidin-1-yl)carbonyl-N-(2-cyclopropylethyl)-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
著者Steuber, H.
登録日2021-03-30
公開日2021-07-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
7O2B
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BU of 7o2b by Molmil
X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6
分子名称: (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
著者Steuber, H.
登録日2021-03-30
公開日2021-07-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
6G24
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BU of 6g24 by Molmil
X-ray structure of NSD3-PWWP1 in complex with compound 3
分子名称: 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid, Histone-lysine N-methyltransferase NSD3
著者Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A.
登録日2018-03-22
公開日2019-06-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
6G2C
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BU of 6g2c by Molmil
X-ray structure of NSD3-PWWP1 in complex with compound 9
分子名称: 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3
著者Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A.
登録日2018-03-22
公開日2019-06-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
3EY3
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BU of 3ey3 by Molmil
A Conformational Transition in the Structure of a 2'-Thiomethyl-Modified DNA Visualized at High Resolution
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-D(*CP*GP*CP*GP*AP*AP*(USM)P*(USM)P*CP*GP*CP*G)-3', STRONTIUM ION
著者Egli, M, Pallan, P.S.
登録日2008-10-17
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献A conformational transition in the structure of a 2'-thiomethyl-modified DNA visualized at high resolution.
Chem.Commun.(Camb.), 15, 2009
6K7S
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BU of 6k7s by Molmil
Crystal structure of thymidylate synthase from shrimp
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase
著者Ma, Q, Zang, K, Liu, C.
登録日2019-06-08
公開日2020-06-10
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Structural analysis of a shrimp thymidylate synthase reveals species-specific interactions with dUMP and raltitrexed.
J Oceanol Limnol, 38, 2020
6K7R
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BU of 6k7r by Molmil
Crystal structure of thymidylate synthase from shrimp
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase
著者Ma, Q, Zang, K, Liu, C.
登録日2019-06-08
公開日2020-06-10
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Structural analysis of a shrimp thymidylate synthase reveals species-specific interactions with dUMP and raltitrexed.
J Oceanol Limnol, 38, 2020
3EY1
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BU of 3ey1 by Molmil
A Conformational Transition in the Structure of a 2'-Thiomethyl-Modified DNA Visualized at High Resolution
分子名称: 5'-D(*CP*GP*CP*GP*AP*AP*(USM)P*(USM)P*CP*GP*CP*G)-3', GLYCEROL, Ribonuclease H
著者Egli, M, Pallan, P.S.
登録日2008-10-17
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A conformational transition in the structure of a 2'-thiomethyl-modified DNA visualized at high resolution.
Chem.Commun.(Camb.), 15, 2009
6L0X
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BU of 6l0x by Molmil
The First Tudor Domain of PHF20L1
分子名称: CITRIC ACID, GLYCEROL, PHD finger protein 20-like protein 1
著者Lv, M.Q, Gao, J.
登録日2019-09-27
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1.
J Phys Chem Lett, 11, 2020
6L1P
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BU of 6l1p by Molmil
Crystal structure of PHF20L1 in complex with Hit 1
分子名称: 4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol, GLYCEROL, PHD finger protein 20-like protein 1, ...
著者Lv, M.Q, Gao, J.
登録日2019-09-29
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.231 Å)
主引用文献Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1.
J Phys Chem Lett, 11, 2020
6L1C
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Crystal Structure Of of PHF20L1 Tudor1 Y24L mutant
分子名称: GLYCEROL, PHD finger protein 20-like protein 1, SULFATE ION
著者Lv, M.Q, Gao, J.
登録日2019-09-28
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1.
J Phys Chem Lett, 11, 2020
6L1I
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Crystal Structure Of of PHF20L1 Tudor1 Y24W/Y29W mutant
分子名称: PHD finger protein 20-like protein 1, SULFATE ION
著者Lv, M.Q, Gao, J.
登録日2019-09-29
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.849 Å)
主引用文献Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1.
J Phys Chem Lett, 11, 2020
6L10
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PHF20L1 Tudor1 - MES
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PHD finger protein 20-like protein 1, SULFATE ION
著者Lv, M.Q, Gao, J.
登録日2019-09-27
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1.
J Phys Chem Lett, 11, 2020
8HL8
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Crystal structrue of MtdL R257K mutant
分子名称: MANGANESE (II) ION, Transglycosylse
著者Li, F.D, He, C.
登録日2022-11-29
公開日2023-03-29
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structures of the NDP-pyranose mutase belonging to glycosyltransferase family 75 reveal residues important for Mn 2+ coordination and substrate binding.
J.Biol.Chem., 299, 2023
6L1F
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Crystal structure of PHF20L1 Tudor1 in complex with K142me1 DNMT1
分子名称: PHD finger protein 20-like protein 1, the K142me1 DNMT1 peptide
著者Lv, M.Q, Gao, J.
登録日2019-09-29
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1.
J Phys Chem Lett, 11, 2020
5T5G
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BU of 5t5g by Molmil
human SETD8 in complex with MS2177
分子名称: 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine, N-lysine methyltransferase KMT5A, UNKNOWN ATOM OR ION
著者Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2016-08-30
公開日2016-09-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
3HA6
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Crystal structure of aurora A in complex with TPX2 and compound 10
分子名称: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2
著者Zhao, B, Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
5TH7
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Complex of SETD8 with MS453
分子名称: 1,2-ETHANEDIOL, N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide, N-lysine methyltransferase KMT5A, ...
著者Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2016-09-29
公開日2016-11-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
3HA8
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THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b
分子名称: Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
著者Zhao, B, Clark, M.A.
登録日2009-05-01
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009

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