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7Y66
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BU of 7y66 by Molmil
Cryo-EM structure of BM213-bound C5aR1 in complex with Gi protein
分子名称: BM213 peptide, C5a anaphylatoxin chemotactic receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Feng, Y.Y, Zhao, C, Yan, W, Shao, Z.H.
登録日2022-06-18
公開日2023-03-01
最終更新日2023-04-19
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Mechanism of activation and biased signaling in complement receptor C5aR1.
Cell Res., 33, 2023
7Y64
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BU of 7y64 by Molmil
Cryo-EM structure of C5a-bound C5aR1 in complex with Gi protein
分子名称: C5a anaphylatoxin, C5a anaphylatoxin chemotactic receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Feng, Y.Y, Zhao, C, Yan, W, Shao, Z.H.
登録日2022-06-18
公開日2023-03-01
最終更新日2023-04-19
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Mechanism of activation and biased signaling in complement receptor C5aR1.
Cell Res., 33, 2023
5WQE
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BU of 5wqe by Molmil
Crystal structure of Alicyclobacillus acidoterrestris C2c1 in complex with single-guide RNA at 3.1 Angstrom resolution
分子名称: CRISPR-associated endonuclease C2c1, RNA (60-MER)
著者Liu, L, Wang, Y.L.
登録日2016-11-26
公開日2017-01-25
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (3.126 Å)
主引用文献C2c1-sgRNA Complex Structure Reveals RNA-Guided DNA Cleavage Mechanism
Mol. Cell, 65, 2017
5WTJ
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BU of 5wtj by Molmil
Crystal structure of an endonuclease
分子名称: CRISPR-associated endoribonuclease C2c2
著者Liu, L, Wang, Y.
登録日2016-12-13
公開日2017-02-08
最終更新日2017-08-30
実験手法X-RAY DIFFRACTION (3.503 Å)
主引用文献Two Distant Catalytic Sites Are Responsible for C2c2 RNase Activities
Cell, 168, 2017
6IWW
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BU of 6iww by Molmil
Cryo-EM structure of the S. typhimurium oxaloacetate decarboxylase beta-gamma sub-complex
分子名称: DODECYL-BETA-D-MALTOSIDE, Oxaloacetate decarboxylase beta chain, Probable oxaloacetate decarboxylase gamma chain
著者Xu, X, Shi, H, Zhang, X, Xiang, S.
登録日2018-12-08
公開日2020-06-17
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Structural insights into sodium transport by the oxaloacetate decarboxylase sodium pump.
Elife, 9, 2020
5WIN
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BU of 5win by Molmil
JAK2 Pseudokinase in complex with JNJ7706621
分子名称: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Tyrosine-protein kinase JAK2
著者Li, Q, Eck, M.J, Li, K, Park, E.
登録日2017-07-19
公開日2018-08-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
7ZV3
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BU of 7zv3 by Molmil
Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472
分子名称: 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ...
著者Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V.
登録日2022-05-13
公開日2022-07-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.551 Å)
主引用文献Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors.
J Enzyme Inhib Med Chem, 37, 2022
5LN2
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BU of 5ln2 by Molmil
Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument
分子名称: (4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, ...
著者Kallen, J.
登録日2016-08-02
公開日2016-09-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument.
Bioorg.Med.Chem.Lett., 26, 2016
5OAQ
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BU of 5oaq by Molmil
TEAD4 COMPLEXED WITH YAP PEPTIDE AND MYRISTATE (COVALENTLY BOUND)
分子名称: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2017-06-23
公開日2017-10-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Effect of the acylation of TEAD4 on its interaction with co-activators YAP and TAZ.
Protein Sci., 26, 2017
6Q9L
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BU of 6q9l by Molmil
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 9 AT 1.13A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9U
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BU of 6q9u by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, CHLORIDE ION, ...
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9O
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BU of 6q9o by Molmil
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 10 AT 1.21A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: E3 ubiquitin-protein ligase Mdm2, ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9Q
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BU of 6q9q by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide, GLYCEROL, ...
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9W
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BU of 6q9w by Molmil
X-ray structure of compound 15 bound to HdmX: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Protein Mdm4, ...
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9H
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BU of 6q9h by Molmil
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 11 AT 2.0A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9Y
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HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 16 AT 1.20A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide, Protein Mdm4
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9S
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BU of 6q9s by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 14 AT 2.4A: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid, Protein Mdm4, ...
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q96
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HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 12 AT 1.8A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Kallen, J.
登録日2018-12-17
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q36
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BU of 6q36 by Molmil
TEAD4(216-434) complexed with optimized peptide 9 and myristoate (covalently bound) at 2.01A resolution: Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence
分子名称: ACE-PRO-6CW-ARG-LEU-ARG-LYS-2JH-HYP-ASP-SER-PHE-ALN-LYS-GLU-PRO-NH2, MYRISTIC ACID, PHOSPHATE ION, ...
著者Kallen, J.
登録日2018-12-03
公開日2019-07-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.
Bioorg.Med.Chem.Lett., 29, 2019
6Q2X
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BU of 6q2x by Molmil
TEAD4 (216-434) COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.1A (P41212 CRYSTAL FORM)
分子名称: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-12-03
公開日2019-07-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.
Bioorg.Med.Chem.Lett., 29, 2019
4ZYI
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BU of 4zyi by Molmil
Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2
分子名称: (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2015-05-21
公開日2015-07-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors.
J.Med.Chem., 58, 2015
6USZ
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BU of 6usz by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-28
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
6Y20
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BU of 6y20 by Molmil
Crystal structure of Protein Scalloped (222-440) bound to Protein Vestigial (298-337)
分子名称: MYRISTIC ACID, Protein scalloped, Protein vestigial
著者Scheufler, C, Villard, F, Bokhovchuk, F.
登録日2020-02-14
公開日2020-10-21
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.849 Å)
主引用文献A new perspective on the interaction between the Vg/VGLL1-3 proteins and the TEAD transcription factors.
Sci Rep, 10, 2020
6USX
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Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-28
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
6UT0
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BU of 6ut0 by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-29
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020

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