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6H1B
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Structure of amide bond synthetase Mcba K483A mutant from Marinactinospora thermotolerans
分子名称: 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid, ADENOSINE MONOPHOSPHATE, Fatty acid CoA ligase
著者Rowlinson, B, Petchey, M, Cuetos, A, Frese, A, Dannevald, S, Grogan, G.
登録日2018-07-11
公開日2018-09-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The Broad Aryl Acid Specificity of the Amide Bond Synthetase McbA Suggests Potential for the Biocatalytic Synthesis of Amides.
Angew. Chem. Int. Ed. Engl., 57, 2018
8Q77
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BU of 8q77 by Molmil
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BISUBSTRATE INHIBITOR ARC-780
分子名称: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Werner, C, Lindenblatt, D, Niefind, K.
登録日2023-08-15
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.255 Å)
主引用文献Discovery and Exploration of Protein Kinase CK2 Binding Sites Using CK2alpha Cys336Ser as an Exquisite Crystallographic Tool
Kinases Phosphatases, 2023
1ELT
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BU of 1elt by Molmil
STRUCTURE OF NATIVE PANCREATIC ELASTASE FROM NORTH ATLANTIC SALMON AT 1.61 ANGSTROMS RESOLUTION
分子名称: CALCIUM ION, ELASTASE
著者Berglund, G.I, Smalaas, A.O.
登録日1995-01-02
公開日1996-01-01
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Structure of native pancreatic elastase from North Atlantic salmon at 1.61 A resolution.
Acta Crystallogr.,Sect.D, 51, 1995
5L7N
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BU of 5l7n by Molmil
Plexin A1 extracellular fragment, domains 7-10 (IPT3-IPT6)
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
著者Kong, Y, Janssen, B.J.C, Malinauskas, T, Vangoor, V.R, Coles, C.H, Kaufmann, R, Ni, T, Gilbert, R.J.C, Padilla-Parra, S, Pasterkamp, R.J, Jones, E.Y.
登録日2016-06-03
公開日2017-03-15
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Basis for Plexin Activation and Regulation.
Neuron, 91, 2016
7NIF
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BU of 7nif by Molmil
14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-011
分子名称: 1-(4-methylphenyl)imidazole, 14-3-3 protein sigma, CALCIUM ION, ...
著者Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C.
登録日2021-02-12
公開日2021-06-16
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
6WWC
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BU of 6wwc by Molmil
Vaccine-elicited mouse FP-targeting neutralizing antibody vFP16.02 with S48K mutation in light chain in complex with HIV fusion peptide (residue 512-519)
分子名称: fusion peptide, vFP16.02 antibody heavy chain, vFP16.02 antibody light chain
著者Xu, K, Wang, Y, Kwong, P.D.
登録日2020-05-09
公開日2021-02-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.563 Å)
主引用文献Mutational fitness landscapes reveal genetic and structural improvement pathways for a vaccine-elicited HIV-1 broadly neutralizing antibody.
Proc.Natl.Acad.Sci.USA, 118, 2021
4RX2
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BU of 4rx2 by Molmil
A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis
分子名称: Beta-lactamase TEM, SULFATE ION
著者Stojanoski, V, Chow, D, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T.
登録日2014-12-08
公開日2015-03-04
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.315 Å)
主引用文献A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis.
J.Biol.Chem., 290, 2015
1EKQ
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BU of 1ekq by Molmil
CRYSTAL STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE IN R3 SPACE GROUP
分子名称: HYDROXYETHYLTHIAZOLE KINASE
著者Campobasso, N, Mathews, I.I, Begley, T.P, Ealick, S.E.
登録日2000-03-09
公開日2000-08-09
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of 4-methyl-5-beta-hydroxyethylthiazole kinase from Bacillus subtilis at 1.5 A resolution.
Biochemistry, 39, 2000
8S77
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BU of 8s77 by Molmil
Soluble epoxide hydrolase in complex with PROTAC JSF234
分子名称: 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER, ...
著者Kumar, A, Schoenfeld, J, Hiesinger, K, Lillich, F, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2024-02-29
公開日2025-03-12
最終更新日2025-09-24
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Structure-Based Design of PROTACS for the Degradation of Soluble Epoxide Hydrolase.
J.Med.Chem., 68, 2025
6WOH
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BU of 6woh by Molmil
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 1,5-di-methylenebisphosphonate inositol tetrakisphosphate (1,5-PCP-IP4)
分子名称: Diphosphoinositol polyphosphate phosphohydrolase 1, SULFATE ION, {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
著者Zong, G.N, Wang, H.C, Shears, S.B.
登録日2020-04-24
公開日2021-03-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1.
Faseb J., 35, 2021
1ERB
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BU of 1erb by Molmil
THE INTERACTION OF N-ETHYL RETINAMIDE WITH PLASMA RETINOL-BINDING PROTEIN (RBP) AND THE CRYSTAL STRUCTURE OF THE RETINOID-RBP COMPLEX AT 1.9 ANGSTROMS RESOLUTION
分子名称: N-ETHYL RETINAMIDE, RETINOL BINDING PROTEIN
著者Zanotti, G, Berni, R.
登録日1993-10-01
公開日1994-01-31
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The interaction of N-ethyl retinamide with plasma retinol-binding protein (RBP) and the crystal structure of the retinoid-RBP complex at 1.9-A resolution.
J.Biol.Chem., 268, 1993
8S75
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Soluble epoxide hydrolase in complex with PROTAC FL412
分子名称: 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2, TETRAETHYLENE GLYCOL, ...
著者Kumar, A, Schoenfeld, J, Hiesinger, K, Lillich, F, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2024-02-29
公開日2025-03-12
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Soluble epoxide hydrolase in complex with PROTAC FL412
To Be Published
8Q7S
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BU of 8q7s by Molmil
Crystal structure of the SARS-CoV-2 RBD (Wuhan) with neutralizing VHHs Ma6F06 and Re21H01
分子名称: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, GLYCEROL, ...
著者Guttler, T, Aksu, M, Gorlich, D.
登録日2023-08-16
公開日2023-12-20
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters.
Antiviral Res., 221, 2023
4RLP
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BU of 4rlp by Molmil
Human p70s6k1 with ruthenium-based inhibitor FL772
分子名称: CHLORIDE ION, [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium, p70S6K1
著者Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R.
登録日2014-10-17
公開日2015-01-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
7Q6H
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BU of 7q6h by Molmil
HUMAN JAK3 KINASE DOMAIN WITH 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one
分子名称: 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone, 1-phenylurea, SULFATE ION, ...
著者Chung, C.
登録日2021-11-07
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.749 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
6WX2
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BU of 6wx2 by Molmil
Vaccine-elicited mouse FP-targeting neutralizing antibody vFP16.02 with F60P mutation on light chain in complex with HIV fusion peptide (residue 512-519)
分子名称: fusion peptide, vFP16.02 antibody heavy chain, vFP16.02 antibody light chain
著者Xu, K, Wang, Y, Kwong, P.D.
登録日2020-05-09
公開日2021-03-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Mutational fitness landscapes reveal genetic and structural improvement pathways for a vaccine-elicited HIV-1 broadly neutralizing antibody.
Proc.Natl.Acad.Sci.USA, 118, 2021
4WMT
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BU of 4wmt by Molmil
STRUCTURE OF MBP-MCL1 BOUND TO ligand 1 AT 2.35A
分子名称: 1,2-ETHANEDIOL, 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid, FORMIC ACID, ...
著者Clifton, M.C, Dranow, D.M.
登録日2014-10-09
公開日2015-05-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1.
Plos One, 10, 2015
8H14
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BU of 8h14 by Molmil
Structure of SARS-CoV-1 Spike Protein with Engineered x3 Disulfide (D414C and V969C), Locked-1 Conformation
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, Spike glycoprotein
著者Zhang, X, Li, Z, Liu, Y, Wang, J, Fu, L, Wang, P, He, J, Xiong, X.
登録日2022-09-30
公開日2022-10-19
最終更新日2024-10-09
実験手法ELECTRON MICROSCOPY (3.39 Å)
主引用文献Disulfide stabilization reveals conserved dynamic features between SARS-CoV-1 and SARS-CoV-2 spikes.
Life Sci Alliance, 6, 2023
8V2F
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BU of 8v2f by Molmil
Crystal structure of IRAK4 kinase domain with compound 9
分子名称: CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ...
著者Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N.
登録日2023-11-22
公開日2024-07-03
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
9BJU
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BU of 9bju by Molmil
Crystal structure of the complex between VHL, ElonginB, ElonginC, and compound 5
分子名称: 1,2-ETHANEDIOL, 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, ACETATE ION, ...
著者Murray, J.M, Wu, H, Fuhrmann, J, Fairbrother, W.J, DiPasquale, A.
登録日2024-04-25
公開日2024-05-29
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Potency-Enhanced Peptidomimetic VHL Ligands with Improved Oral Bioavailability.
J.Med.Chem., 67, 2024
8B5E
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BU of 8b5e by Molmil
Exploring the ligand binding and conformational dynamics of receptor domain 1 of the ABC transporter GlnPQ
分子名称: ABC transporter permease subunit, ARGININE, DI(HYDROXYETHYL)ETHER, ...
著者Whittaker, J, Guskov, A.
登録日2022-09-22
公開日2023-10-04
最終更新日2024-09-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Exploring the Ligand Binding and Conformational Dynamics of the Substrate-Binding Domain 1 of the ABC Transporter GlnPQ.
J.Phys.Chem.B, 128, 2024
9BKG
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BU of 9bkg by Molmil
Crystal structure of selenomethionine labeled bovine trypsin mutant - S195A solved by Sulphur-SAD at 1.54A wavelength
分子名称: Serine protease 1
著者Zhou, D, Chen, L, Rose, J.P, Wang, B.C.
登録日2024-04-27
公開日2024-06-05
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystal structure of selenomethionine labeled bovine trypsin mutant - S195A solved by Sulphur-SAD at 1.54A wavelength
To Be Published
6Z50
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BU of 6z50 by Molmil
Crystal structure of CLK1 in complex with macrocycle ODS2003208
分子名称: 1,2-ETHANEDIOL, 11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Dual specificity protein kinase CLK1, ...
著者Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-05-26
公開日2020-06-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of CLK1 in complex with macrocycle ODS2003208
To Be Published
8H0X
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BU of 8h0x by Molmil
Structure of SARS-CoV-1 Spike Protein with Engineered x1 Disulfide (S370C and D967C), Locked-1 Conformation
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, LINOLEIC ACID, ...
著者Zhang, X, Li, Z, Liu, Y, Wang, J, Fu, L, Wang, P, He, J, Xiong, X.
登録日2022-09-30
公開日2022-11-09
最終更新日2024-11-13
実験手法ELECTRON MICROSCOPY (2.57 Å)
主引用文献Disulfide stabilization reveals conserved dynamic features between SARS-CoV-1 and SARS-CoV-2 spikes.
Life Sci Alliance, 6, 2023
6Z6I
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SARS-CoV-2 Macrodomain in complex with ADP-HPD
分子名称: 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE, ...
著者Zorzini, V, Rack, J, Ahel, I.
登録日2020-05-28
公開日2020-12-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Viral macrodomains: a structural and evolutionary assessment of the pharmacological potential.
Open Biology, 10, 2020

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