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7AW2
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MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library
分子名称: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW1
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BU of 7aw1 by Molmil
MerTK kinase domain in complex with a type 2 inhibitor
分子名称: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
4XZ3
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BU of 4xz3 by Molmil
Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 (Se-Met derivative) in complex with coenzyme A and Mg-AMPPCP, phosphohistidine segment pointing towards nucleotide binding site
分子名称: Acyl-CoA synthetase (NDP forming), COENZYME A, MAGNESIUM ION, ...
著者Weisse, R.H.-J, Scheidig, A.J.
登録日2015-02-03
公開日2016-01-27
最終更新日2016-02-10
実験手法X-RAY DIFFRACTION (2.398 Å)
主引用文献Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Proc.Natl.Acad.Sci.USA, 113, 2016
1F7L
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BU of 1f7l by Molmil
HOLO-(ACYL CARRIER PROTEIN) SYNTHASE IN COMPLEX WITH COENZYME A AT 1.5A
分子名称: CALCIUM ION, CHLORIDE ION, COENZYME A, ...
著者Parris, K.D, Lin, L, Tam, A, Mathew, R, Hixon, J, Stahl, M, Fritz, C.C, Seehra, J, Somers, W.S.
登録日2000-06-27
公開日2001-06-27
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structures of substrate binding to Bacillus subtilis holo-(acyl carrier protein) synthase reveal a novel trimeric arrangement of molecules resulting in three active sites.
Structure Fold.Des., 8, 2000
4XYM
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BU of 4xym by Molmil
Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with coenzyme A, Ca-AMPCP and HgCl+
分子名称: CALCIUM ION, CHLORIDE ION, COENZYME A, ...
著者Weisse, R.H.-J, Scheidig, A.J.
登録日2015-02-02
公開日2016-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Proc.Natl.Acad.Sci.USA, 113, 2016
4QEW
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BU of 4qew by Molmil
Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE)
分子名称: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
4QEV
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BU of 4qev by Molmil
Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE)
分子名称: Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ...
著者Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A.
登録日2014-05-19
公開日2014-10-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
1G6R
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BU of 1g6r by Molmil
A FUNCTIONAL HOT SPOT FOR ANTIGEN RECOGNITION IN A SUPERAGONIST TCR/MHC COMPLEX
分子名称: ALPHA T CELL RECEPTOR, BETA T CELL RECEPTOR, BETA-2 MICROGLOBULIN, ...
著者Degano, M, Garcia, K.C, Apostolopoulos, V, Rudolph, M.G, Teyton, L, Wilson, I.A.
登録日2000-11-07
公開日2000-11-15
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献A functional hot spot for antigen recognition in a superagonist TCR/MHC complex.
Immunity, 12, 2000
1FY7
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BU of 1fy7 by Molmil
CRYSTAL STRUCTURE OF YEAST ESA1 HISTONE ACETYLTRANSFERASE DOMAIN COMPLEXED WITH COENZYME A
分子名称: COENZYME A, ESA1 HISTONE ACETYLTRANSFERASE, SODIUM ION
著者Yan, Y, Barlev, N.A, Haley, R.H, Berger, S.L, Marmorstein, R.
登録日2000-09-28
公開日2000-11-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of yeast Esa1 suggests a unified mechanism for catalysis and substrate binding by histone acetyltransferases.
Mol.Cell, 6, 2000
4YAK
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BU of 4yak by Molmil
Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with coenzyme A, acetyl-coenzyme A and with phosphorylated phosphohistidine segment (site I orientation)
分子名称: ACETYL COENZYME *A, COENZYME A, alpha subunit of Acyl-CoA synthetase (NDP forming), ...
著者Weisse, R.H.-J, Scheidig, A.J.
登録日2015-02-17
公開日2016-01-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.464 Å)
主引用文献Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Proc.Natl.Acad.Sci.USA, 113, 2016
5UZ4
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BU of 5uz4 by Molmil
The cryo-EM structure of YjeQ bound to the 30S subunit suggests a fidelity checkpoint function for this protein in ribosome assembly
分子名称: 16S RIBOSOMAL RNA, 3'-O-(N-methylanthraniloyl)-beta:gamma-imidoguanosine-5'-triphosphate, 30S ribosomal protein S10, ...
著者Razi, A, Guarne, A, Ortega, J.
登録日2017-02-24
公開日2017-04-19
最終更新日2020-01-15
実験手法ELECTRON MICROSCOPY (5.8 Å)
主引用文献The cryo-EM structure of YjeQ bound to the 30S subunit suggests a fidelity checkpoint function for this protein in ribosome assembly.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6FQM
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BU of 6fqm by Molmil
3.06A COMPLEX OF S.AUREUS GYRASE with imidazopyrazinone T1 AND DNA
分子名称: 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one, DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3'), DNA gyrase subunit A, ...
著者Bax, B.D, Germe, T, Basque, E, Maxwell, A.
登録日2018-02-14
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.06 Å)
主引用文献A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Nucleic Acids Res., 46, 2018
7JR8
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BU of 7jr8 by Molmil
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, GLUTATHIONE, ...
著者Nolte, R.T, Somers, D.O, Gampe, R.T.
登録日2020-08-11
公開日2021-05-26
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
4ZEK
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BU of 4zek by Molmil
PBP AccA from A. tumefaciens C58 in complex with L-arabinose-2-isopropylphosphate
分子名称: 1,2-ETHANEDIOL, 2-O-[(R)-hydroxy(propan-2-yloxy)phosphoryl]-alpha-L-arabinopyranose, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
著者El Sahili, A, Morera, S.
登録日2015-04-20
公開日2015-08-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
4UBD
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BU of 4ubd by Molmil
Crystal structure of a neutralizing human monoclonal antibody with 1968 H3 HA
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, Hemagglutinin HA1 chain, ...
著者Shore, D.A, Yang, H, Cho, M, Donis, R.O, Stevens, J.
登録日2014-08-12
公開日2015-06-24
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献A potent broad-spectrum protective human monoclonal antibody crosslinking two haemagglutinin monomers of influenza A virus.
Nat Commun, 6, 2015
5DOY
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BU of 5doy by Molmil
Crystal structure of the Thermus thermophilus 70S ribosome in complex with antibiotic Hygromycin A, mRNA and three tRNAs in the A, P and E sites at 2.6A resolution
分子名称: 16S Ribosomal RNA, 23S Ribosomal RNA, 30S Ribosomal Protein S10, ...
著者Polikanov, Y.S, Starosta, A.L, Juette, M.F, Altman, R.B, Terry, D.S, Lu, W, Burnett, B.J, Dinos, G, Reynolds, K, Blanchard, S.C, Steitz, T.A, Wilson, D.N.
登録日2015-09-11
公開日2015-12-30
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Distinct tRNA Accommodation Intermediates Observed on the Ribosome with the Antibiotics Hygromycin A and A201A.
Mol.Cell, 58, 2015
4ZED
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BU of 4zed by Molmil
PBP AccA from A. tumefaciens C58 in complex with agrocinopine-3'-O-benzoate
分子名称: 1,2-ETHANEDIOL, ABC transporter, substrate binding protein (Agrocinopines A and B), ...
著者El Sahili, A, Morera, S.
登録日2015-04-20
公開日2015-08-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
4ZEI
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BU of 4zei by Molmil
PBP AccA from A. tumefaciens C58 in complex with L-arabinose-2-phosphate
分子名称: 1,2-ETHANEDIOL, 2-O-phosphono-alpha-L-arabinopyranose, ABC transporter, ...
著者El Sahili, A, Morera, S.
登録日2015-04-20
公開日2015-08-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
6ZNU
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BU of 6znu by Molmil
MaeB PTA domain E544R mutant
分子名称: ACETYL COENZYME *A, CHLORIDE ION, Malate dehydrogenase
著者Lovering, A.L, Harding, C.J.
登録日2020-07-06
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献A rotary mechanism for allostery in bacterial hybrid malic enzymes.
Nat Commun, 12, 2021
6ZNT
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BU of 6znt by Molmil
MaeB PTA domain, acetyl-CoA bound form
分子名称: 1,2-ETHANEDIOL, ACETYL COENZYME *A, DI(HYDROXYETHYL)ETHER, ...
著者Lovering, A.L, Harding, C.J.
登録日2020-07-06
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献A rotary mechanism for allostery in bacterial hybrid malic enzymes.
Nat Commun, 12, 2021
6AOT
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BU of 6aot by Molmil
Crystal structure of the A/Brisbane/10/2007 (H3N2) influenza virus hemagglutinin L194P mutant in complex with 6'-SLNLN
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, Hemagglutinin HA1 chain, ...
著者Wu, N.C, Wilson, I.A.
登録日2017-08-16
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A structural explanation for the low effectiveness of the seasonal influenza H3N2 vaccine.
PLoS Pathog., 13, 2017
4XYL
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BU of 4xyl by Molmil
Ca. Korarchaeum cryptofilum ACD1 in complex with coenzyme A
分子名称: CHLORIDE ION, COENZYME A, alpha subunit of Acyl-CoA synthetase (NDP forming), ...
著者Weisse, R.H.-J, Scheidig, A.J.
登録日2015-02-02
公開日2016-01-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Proc.Natl.Acad.Sci.USA, 113, 2016
6BKQ
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BU of 6bkq by Molmil
Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin E190D mutant in complex with 6'-SLN
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, Hemagglutinin, ...
著者Wu, N.C, Wilson, I.A.
登録日2017-11-09
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献A complex epistatic network limits the mutational reversibility in the influenza hemagglutinin receptor-binding site.
Nat Commun, 9, 2018
6CCE
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BU of 6cce by Molmil
Crystal structure of a Mycobacterium smegmatis RNA polymerase transcription initiation complex with inhibitor Kanglemycin A
分子名称: 1,2-ETHANEDIOL, DNA (57-MER), DNA-directed RNA polymerase subunit alpha, ...
著者Lilic, M, Darst, S.A, Campbell, E.A.
登録日2018-02-07
公開日2018-08-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Rifamycin congeners kanglemycins are active against rifampicin-resistant bacteria via a distinct mechanism.
Nat Commun, 9, 2018
6F95
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AlfA from B. subtilis plasmid pLS32 filament structure at 3.4 A
分子名称: ADENOSINE-5'-DIPHOSPHATE, AlfA, MAGNESIUM ION
著者Szewczak-Harris, A, Lowe, J.
登録日2017-12-14
公開日2018-04-11
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.44 Å)
主引用文献Cryo-EM reconstruction of AlfA fromBacillus subtilisreveals the structure of a simplified actin-like filament at 3.4- angstrom resolution.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018

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