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6QN4
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Death-associated Protein Kinase 1 (DAPK1) catalytic and auto-regulatory domains with S289E and S308E mutations
分子名称: ACETATE ION, Death-associated protein kinase 1, GLYCEROL, ...
著者Huart, A.-S, Wilmanns, M.
登録日2019-02-08
公開日2019-08-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Molecular mechanisms behind DAPK regulation: how phosphorylation switches work
To Be Published
4QP7
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BU of 4qp7 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.249 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPE
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BU of 4zpe by Molmil
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
分子名称: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
著者Orth, P.
登録日2015-05-07
公開日2015-08-05
最終更新日2015-10-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4QP4
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BU of 4qp4 by Molmil
Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
分子名称: Mitogen-activated protein kinase 1, N-cyclohexyl-9H-purin-6-amine
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
7UYO
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BU of 7uyo by Molmil
Crystal structure of B-form alien DNA 5'-CTTSSPBZPSZBBAAG in a host-guest complex with the N-terminal fragment of Moloney murine leukemia virus reverse transcriptase
分子名称: DNA (5'-D(*CP*TP*TP*(JSP)P*(JSP)P*(1WA)P*(IGU)P*(1W5))-3'), DNA (5'-D(P*(1WA)P*(JSP)P*(1W5)P*(IGU)P*(IGU)P*AP*AP*G)-3'), reverse transcriptase
著者Georgiadis, M.M.
登録日2022-05-06
公開日2023-05-10
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structures of 'ALternative Isoinformational ENgineered' DNA in B-form.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 378, 2023
7UYN
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BU of 7uyn by Molmil
Crystal structure of B-form alien DNA 5'-CTTBPPBBSSZZSAAG in a host-guest complex with the N-terminal fragment of Moloney murine leukemia virus reverse transcriptase
分子名称: DNA (5'-D(*CP*TP*TP*(IGU)P*(1WA)P*(1WA)P*(IGU)P*(IGU))-3'), DNA (5'-D(P*(JSP)P*(JSP)P*(1W5)P*(1W5)P*(JSP)P*AP*AP*G)-3'), reverse transcriptase
著者Georgiadis, M.M.
登録日2022-05-06
公開日2023-05-10
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structures of 'ALternative Isoinformational ENgineered' DNA in B-form.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 378, 2023
7UYP
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BU of 7uyp by Molmil
Crystal structure of B-form alien DNA 5'-CTTZZPBSBSZPPAAG in a host-guest complex with the N-terminal fragment of Moloney murine leukemia virus reverse transcriptase
分子名称: DNA (5'-D(*CP*TP*TP*(1W5)P*(1W5)P*(1WA)P*(IGU)P*(JSP))-3'), DNA (5'-D(P*(IGU)P*(JSP)P*(1W5)P*(1WA)P*(1WA)P*AP*AP*G)-3'), reverse transcriptase
著者Georgiadis, M.M.
登録日2022-05-06
公開日2023-05-10
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structures of 'ALternative Isoinformational ENgineered' DNA in B-form.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 378, 2023
6BSX
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BU of 6bsx by Molmil
CRYSTAL STRUCTURE OF RHEB IN COMPLEX WITH COMPOUND 1 AT 1.65A RESOLUTION
分子名称: (5,6-dimethyl-1H-benzimidazol-2-yl)methanol, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Mahoney, S.J.
登録日2017-12-04
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A small molecule inhibitor of Rheb selectively targets mTORC1 signaling.
Nat Commun, 9, 2018
4QPA
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BU of 4qpa by Molmil
Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
著者Yin, J, Wang, W.
登録日2014-06-22
公開日2015-09-23
最終更新日2015-12-16
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
8EGI
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BU of 8egi by Molmil
X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO
分子名称: CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ...
著者Donkor, A.K, Musayev, F.N, Safo, M.K.
登録日2022-09-12
公開日2022-11-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Aromatic Aldehydes as Drug Candidates for the Treatment of Sickle Cell Disease.
Molecules, 27, 2022
4WUX
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BU of 4wux by Molmil
Crystal Structure of Surfactant Protein-A DED Mutant (E171D/P175E/K203D) Complexed with Mannose
分子名称: CALCIUM ION, Pulmonary surfactant-associated protein A, alpha-D-mannopyranose
著者Rynkiewicz, M.J, Wu, H, Cafarella, T.R, Nikolaidis, N.M, Head, J.F, Seaton, B.A, McCormack, F.X.
登録日2014-11-03
公開日2016-02-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Differential ligand binding specificities of the pulmonary collectins are determined by the conformational freedom of a surface loop
To be published
4WVP
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BU of 4wvp by Molmil
Crystal structure of an activity-based probe HNE complex
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BTN-3V3-NLB-OMT-OIC-3V2, ...
著者Lechtenberg, B.C, Kasperkiewicz, P, Robinson, H.R, Drag, M, Riedl, S.J.
登録日2014-11-06
公開日2015-02-11
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献The Elastase-PK101 Structure: Mechanism of an Ultrasensitive Activity-based Probe Revealed.
Acs Chem.Biol., 10, 2015
6QWX
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BU of 6qwx by Molmil
HEWL lysozyme, crystallized from NiCl2 solution
分子名称: CHLORIDE ION, Lysozyme C, NICKEL (II) ION
著者Boikova, A.S, Dorovatovskii, P.V, Dyakova, Y.A, Ilina, K.B, Kuranova, I.P, Lazarenko, V.A, Marchenkova, M.A, Pisarevsky, Y.V, Timofeev, V.I, Kovalchuk, M.V.
登録日2019-03-06
公開日2019-03-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献HEWL lysozyme, crystallized from different chlorides
To Be Published
5DET
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BU of 5det by Molmil
X-ray structure of human RBPMS in complex with the RNA
分子名称: RNA (5'-R(*UP*CP*AP*C)-3'), RNA (5'-R(P*UP*CP*AP*CP*U)-3'), RNA-binding protein with multiple splicing, ...
著者Teplova, M, Farazi, T.A, Tuschl, T, Patel, D.J.
登録日2015-08-25
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural basis underlying CAC RNA recognition by the RRM domain of dimeric RNA-binding protein RBPMS.
Q. Rev. Biophys., 49, 2016
5VZO
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BU of 5vzo by Molmil
Sperm whale myoglobin H64A with nitric oxide
分子名称: GLYCEROL, Myoglobin, NITRIC OXIDE, ...
著者Wang, B, Thomas, L.M, Richter-Addo, G.B.
登録日2017-05-29
公開日2018-06-06
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
6CF0
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BU of 6cf0 by Molmil
Sperm Whale Myoglobin H64V Mutant with Nitrite
分子名称: GLYCEROL, Myoglobin, NITRITE ION, ...
著者Powell, S.M, Wang, B, Thomas, L.M, Richter-Addo, G.B.
登録日2018-02-13
公開日2018-05-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
5W0G
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BU of 5w0g by Molmil
Structure of U2AF65 (U2AF2) RRM1 at 1.07 resolution
分子名称: 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ACETATE ION, Splicing factor U2AF 65 kDa subunit, ...
著者Agrawal, A.A, Jenkins, J.L, Kielkopf, C.L.
登録日2017-05-30
公開日2018-04-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Cancer-Associated Mutations Mapped on High-Resolution Structures of the U2AF2 RNA Recognition Motifs.
Biochemistry, 56, 2017
4ZY5
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BU of 4zy5 by Molmil
Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17
分子名称: DIMETHYL SULFOXIDE, N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine, SULFATE ION, ...
著者Rouge, L, Wang, W.
登録日2015-05-21
公開日2015-07-01
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4WYP
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BU of 4wyp by Molmil
The crystal structure of the A109G mutant of RNase A in complex with 5'AMP
分子名称: ADENOSINE MONOPHOSPHATE, Ribonuclease pancreatic
著者French, R.L, Gagne, D, Doucet, N, Simonovic, M.
登録日2014-11-17
公開日2015-11-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.502 Å)
主引用文献Perturbation of the Conformational Dynamics of an Active-Site Loop Alters Enzyme Activity.
Structure, 23, 2015
6CG6
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BU of 6cg6 by Molmil
mouse cadherin-10 EC1-2 adhesive fragment
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, Cadherin-10, ...
著者Brasch, J, Harrison, O.J, Shapiro, L.
登録日2018-02-19
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.707 Å)
主引用文献Homophilic and Heterophilic Interactions of Type II Cadherins Identify Specificity Groups Underlying Cell-Adhesive Behavior.
Cell Rep, 23, 2018
5A0B
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BU of 5a0b by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
分子名称: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
登録日2015-04-17
公開日2015-08-19
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5AAD
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BU of 5aad by Molmil
Aurora A kinase bound to an imidazopyridine inhibitor (7a)
分子名称: 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine, AURORA KINASE A, SULFATE ION
著者McIntyre, P.J, Kosmopoulou, M, Bayliss, R.
登録日2015-07-24
公開日2015-09-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
4X08
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BU of 4x08 by Molmil
Structure of H128N/ECP mutant in complex with sulphate anions at 1.34 Angstroms.
分子名称: Eosinophil cationic protein, SULFATE ION
著者Blanco, J.A, Garcia, J.M, Salazar, V.A, Sanchez, D, Moussauoi, M, Boix, E.
登録日2014-11-21
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Structure of H128N/ECP mutant in complex with sulphate anions at 1.34 Angstroms.
To Be Published
6CGU
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BU of 6cgu by Molmil
mouse cadherin-6 EC1-2 adhesive fragment
分子名称: CALCIUM ION, Cadherin-6
著者Brasch, J, Harrison, O.J, Shapiro, L.
登録日2018-02-20
公開日2018-05-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Homophilic and Heterophilic Interactions of Type II Cadherins Identify Specificity Groups Underlying Cell-Adhesive Behavior.
Cell Rep, 23, 2018
4WYZ
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BU of 4wyz by Molmil
The crystal structure of the A109G mutant of RNase A in complex with 3'UMP
分子名称: 3'-URIDINEMONOPHOSPHATE, Ribonuclease pancreatic
著者French, R.L, Gagne, D, Doucet, N, Simonovic, M.
登録日2014-11-18
公開日2015-11-18
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.449 Å)
主引用文献Perturbation of the Conformational Dynamics of an Active-Site Loop Alters Enzyme Activity.
Structure, 23, 2015

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