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5KCC
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BU of 5kcc by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Oxabicyclic Heptene Sulfonamide (OBHS-N)
分子名称: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2
著者Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W.
登録日2016-06-06
公開日2016-11-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.386 Å)
主引用文献Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
4RJ3
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BU of 4rj3 by Molmil
CDK2 with EGFR inhibitor compound 8
分子名称: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, ACETATE ION, Cyclin-dependent kinase 2
著者Eigenbrot, C, Yin, J.
登録日2014-10-08
公開日2014-11-26
最終更新日2015-01-14
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4RJ6
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BU of 4rj6 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 4
分子名称: Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2014-10-08
公開日2014-11-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4RJ4
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BU of 4rj4 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 6
分子名称: Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
著者Eigenbrot, C, Yu, C.
登録日2014-10-08
公開日2014-11-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4RJ5
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BU of 4rj5 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 5
分子名称: Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
著者Eigenbrot, C, Yu, C.
登録日2014-10-08
公開日2014-11-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4RJ8
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BU of 4rj8 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 8
分子名称: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2014-10-08
公開日2014-11-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4RJ7
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BU of 4rj7 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 1
分子名称: 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide, Epidermal growth factor receptor, SULFATE ION
著者Eigenbrot, C, Yu, C.
登録日2014-10-08
公開日2014-11-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
5X0S
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BU of 5x0s by Molmil
Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans
分子名称: SsTx
著者Wu, F, Luo, L, Qu, D, Zhang, L, Tian, C, Lai, R.
登録日2017-01-23
公開日2018-01-24
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Centipedes subdue giant prey by blocking KCNQ channels
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6NF2
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BU of 6nf2 by Molmil
Cryo-EM structure of vaccine-elicited antibody 0PV-c.01 in complex with HIV-1 Env BG505 DS-SOSIP and antibodies VRC03 and PGT122
分子名称: 0PV-c.01 Heavy Chain, 0PV-c.01 Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Gorman, J, Kwong, P.D.
登録日2018-12-18
公開日2019-07-24
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6MQR
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BU of 6mqr by Molmil
Vaccine-elicited NHP FP-targeting neutralizing antibody 0PV-a.01 in complex with FP (residue 512-519)
分子名称: CALCIUM ION, HIV fusion peptide residue 512-519, SULFATE ION, ...
著者Xu, K, Wang, Y, Kwong, P.D.
登録日2018-10-10
公開日2019-07-31
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
3TL8
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BU of 3tl8 by Molmil
The AvrPtoB-BAK1 complex reveals two structurally similar kinaseinteracting domains in a single type III effector
分子名称: BRASSINOSTEROID INSENSITIVE 1-associated receptor kinase 1, Effector protein HopAB2
著者Chai, J, Cheng, W, Gao, H.
登録日2011-08-29
公開日2012-01-11
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Analysis of Pseudomonas syringae AvrPtoB Bound to Host BAK1 Reveals Two Similar Kinase-Interacting Domains in a Type III Effector.
Cell Host Microbe, 10, 2011
4QP1
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BU of 4qp1 by Molmil
Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
分子名称: IMIDAZOLE, Mitogen-activated protein kinase 1, N-BENZYL-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2015-12-16
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP9
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BU of 4qp9 by Molmil
Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 7-(1-propyl-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2024-02-28
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP6
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BU of 4qp6 by Molmil
Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine
分子名称: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, 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 (3.1 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP8
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BU of 4qp8 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine
分子名称: 2-(1H-pyrazol-4-yl)-7-(pyridin-3-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 (2.446 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP2
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BU of 4qp2 by Molmil
Crystal Structure of ERKs in complex with 5-chlorobenzo[d]oxazol-2-amine
分子名称: 5-chloro-1,3-benzoxazol-2-amine, IMIDAZOLE, 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 (2.23 Å)
主引用文献Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
6N16
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BU of 6n16 by Molmil
Vaccine-elicited NHP FP-targeting neutralizing antibody 0PV-b.01 in complex with HIV fusion peptide (residue 512-519)
分子名称: HIV fusion peptide (512-519), antibody 0PV-b.01 Fab heavy chain, antibody 0PV-b.01 Fab light chain
著者Xu, K, Wang, Y, Kwong, P.D.
登録日2018-11-08
公開日2019-07-31
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (2.302 Å)
主引用文献Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
7DPM
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BU of 7dpm by Molmil
Crystal structure of SARS-CoV-2 Spike RBD in complex with MW06 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ...
著者Wang, J, Jiao, S, Wang, R, Zhang, J, Zhang, M, Wang, M.
登録日2020-12-20
公開日2021-02-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.304 Å)
主引用文献Characterization of MW06, a human monoclonal antibody with cross-neutralization activity against both SARS-CoV-2 and SARS-CoV.
Mabs, 13, 2021
5XDM
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BU of 5xdm by Molmil
Structure of the C-terminal domain of E. coli MinC at 3.0 angstrom resolution
分子名称: Septum site-determining protein MinC
著者Zheng, J, Shen, Q, Yang, S.
登録日2017-03-28
公開日2018-02-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.004 Å)
主引用文献Characterization of C-terminal structure of MinC and its implication in evolution of bacterial cell division
Sci Rep, 7, 2017
5UTS
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BU of 5uts by Molmil
Carbon Sulfoxide lyase, Egt2 in the Ergothioneine biosynthesis pathway
分子名称: C-S Lyase Egt2, FORMIC ACID
著者Irani, S, Zhang, Y.
登録日2017-02-15
公開日2018-02-21
最終更新日2019-03-20
実験手法X-RAY DIFFRACTION (2.303 Å)
主引用文献Snapshots of C-S Cleavage in Egt2 Reveals Substrate Specificity and Reaction Mechanism.
Cell Chem Biol, 25, 2018
1FWI
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BU of 1fwi by Molmil
KLEBSIELLA AEROGENES UREASE, H134A VARIANT
分子名称: NICKEL (II) ION, UREASE
著者Pearson, M.A, Karplus, P.A.
登録日1997-04-23
公開日1997-10-15
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Characterization of the mononickel metallocenter in H134A mutant urease.
J.Biol.Chem., 271, 1996
5V1X
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BU of 5v1x by Molmil
Carbon Sulfoxide lyase, Egt2 Y134F in complex with its substrate
分子名称: (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium, FORMIC ACID, Hercynylcysteine sulfoxide lyase
著者Irani, S, Zhang, Y.
登録日2017-03-02
公開日2018-03-07
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.558 Å)
主引用文献Snapshots of C-S Cleavage in Egt2 Reveals Substrate Specificity and Reaction Mechanism.
Cell Chem Biol, 25, 2018
7EAM
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BU of 7eam by Molmil
immune complex of SARS-CoV-2 RBD and cross-neutralizing antibody 7D6
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ...
著者Li, T.T, Gu, Y, Li, S.W.
登録日2021-03-07
公開日2021-03-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Cross-neutralizing antibodies bind a SARS-CoV-2 cryptic site and resist circulating variants.
Nat Commun, 12, 2021
7EAN
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BU of 7ean by Molmil
immune complex of SARS-CoV-2 RBD and cross-neutralizing antibody 6D6
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of SARS-CoV-2 cross-neutralizing mAb 6D6, Light chain of SARS-CoV-2 cross-neutralizing mAb 6D6, ...
著者Li, T.T, Gu, Y, Li, S.W.
登録日2021-03-07
公開日2021-03-31
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Cross-neutralizing antibodies bind a SARS-CoV-2 cryptic site and resist circulating variants.
Nat Commun, 12, 2021
5V12
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BU of 5v12 by Molmil
Crystal structure of Carbon Sulfoxide lyase, Egt2 Y134F with sulfenic acid intermediate
分子名称: (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium, FORMIC ACID, Hercynylcysteine sulfoxide lyase
著者Irani, S, Zhang, Y.
登録日2017-03-01
公開日2018-03-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.451 Å)
主引用文献Snapshots of C-S Cleavage in Egt2 Reveals Substrate Specificity and Reaction Mechanism.
Cell Chem Biol, 25, 2018

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