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6GWZ
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BU of 6gwz by Molmil
Blood group synthase AAGlyB in its apo form cryoprotected with PEG 3350
分子名称: 1,2-ETHANEDIOL, ABO blood group (transferase A, alpha 1-3-N-acetylgalactosaminyltransferase transferase B, ...
著者Rocha, J, Royant, A.
登録日2018-06-26
公開日2019-07-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Blood group synthase AAGlyB in its apo form cryoprotected with PEG 3350
To be published
1A22
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BU of 1a22 by Molmil
HUMAN GROWTH HORMONE BOUND TO SINGLE RECEPTOR
分子名称: GROWTH HORMONE, GROWTH HORMONE RECEPTOR
著者De Vos, A.M, Ultsch, M.
登録日1998-01-15
公開日1998-04-29
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and functional analysis of the 1:1 growth hormone:receptor complex reveals the molecular basis for receptor affinity.
J.Mol.Biol., 277, 1998
7RT3
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BU of 7rt3 by Molmil
Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound
分子名称: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
著者Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A.
登録日2021-08-12
公開日2021-12-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
6GFO
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BU of 6gfo by Molmil
cyanobacterial GAPDH with full-length CP12
分子名称: CP12 polypeptide, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者McFarlane, C.R, Murray, J.W.
登録日2018-05-01
公開日2019-05-08
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural basis of light-induced redox regulation in the Calvin-Benson cycle in cyanobacteria.
Proc.Natl.Acad.Sci.USA, 116, 2019
4YN2
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BU of 4yn2 by Molmil
THE ATOMIC STRUCTURE OF WISEANA SPP ENTOMOPOXVIRUS (WSEPV) FUSOLIN SPINDLES
分子名称: 1,2-ETHANEDIOL, FUSOLIN, ZINC ION, ...
著者Chiu, E, Bunker, R.D, Metcalf, P.
登録日2015-03-09
公開日2015-04-08
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Structural basis for the enhancement of virulence by viral spindles and their in vivo crystallization.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FHN
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BU of 5fhn by Molmil
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at 1.6 A resolution
分子名称: (S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Frydenvang, K, Kastrup, J.S.
登録日2015-12-22
公開日2016-03-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Tweaking Subtype Selectivity and Agonist Efficacy at (S)-2-Amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propionic acid (AMPA) Receptors in a Small Series of BnTetAMPA Analogues.
J.Med.Chem., 59, 2016
3OAW
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BU of 3oaw by Molmil
4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors
分子名称: 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Knighton, D.R, Greasley, S.E, Rodgers, C.M.-L.
登録日2010-08-05
公開日2010-09-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献4-methylpteridinones as orally active and selective PI3K/mTOR dual inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
6M4W
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BU of 6m4w by Molmil
Crystal structure of MBP fused split FKBP-FRB T2098L mutant in complex with rapamycin
分子名称: GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP1A, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, ...
著者Kikuchi, M, Wu, D, Inoue, T, Umehara, T.
登録日2020-03-09
公開日2020-08-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.11 Å)
主引用文献Rational design and implementation of a chemically inducible heterotrimerization system.
Nat.Methods, 17, 2020
5F82
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BU of 5f82 by Molmil
Apo GES-5 C69G mutant
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase
著者Smith, C.A, Vakulenko, S.B.
登録日2015-12-08
公開日2016-09-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Role of the Conserved Disulfide Bridge in Class A Carbapenemases.
J.Biol.Chem., 291, 2016
9HT2
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BU of 9ht2 by Molmil
A novel bottom-up approach to find lead-compounds in billion-sized libraries
分子名称: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Bromodomain-containing protein 4, methyl 2,2,6,6-tetramethyl-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxidanylidene-ethyl]amino]oxane-4-carboxylate
著者Ruiz Carrillo, D, Garcia Alai, M, Barril, X, Serrano-Morras, A, Bertran-Mostazo, A, Juarez-Jimenez, J, Defelipe, L.
登録日2024-12-19
公開日2025-08-13
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献A bottom-up approach to find lead compounds in expansive chemical spaces.
Commun Chem, 8, 2025
8J2K
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BU of 8j2k by Molmil
Crystal structure of a bright green fluorescent protein (StayGold) with double mutation (N137A, Q140S) in jellyfish Cytaeis uchidae from Biortus
分子名称: 1,2-ETHANEDIOL, StayGold(N137A, Q140S)
著者Wu, J, Wang, F, Gui, W, Cheng, W, Yang, Y.
登録日2023-04-14
公開日2023-12-13
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of a bright green fluorescent protein (StayGold) in jellyfish Cytaeis uchidae from Biortus
To Be Published
4ABF
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BU of 4abf by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE, CALCIUM ION, ...
著者Newman, J, Peat, T.S.
登録日2011-12-08
公開日2012-02-08
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
3NQF
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BU of 3nqf by Molmil
Crystal structure of the mutant L123S of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP
分子名称: 6-HYDROXYURIDINE-5'-PHOSPHATE, GLYCEROL, Orotidine 5'-phosphate decarboxylase
著者Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C.
登録日2010-06-29
公開日2011-05-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.312 Å)
主引用文献Mechanism of the orotidine 5'-monophosphate decarboxylase-catalyzed reaction: importance of residues in the orotate binding site.
Biochemistry, 50, 2011
7ZLE
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BU of 7zle by Molmil
Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP
分子名称: 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Roversi, P, Zitzmann, N, Bayo, Y, Le Cornu, J.D.
登録日2022-04-14
公開日2022-06-22
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.823 Å)
主引用文献A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein quality control checkpoint
To Be Published
7FQL
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BU of 7fql by Molmil
Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
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, Legumain, ...
著者Ehler, A, Benz, J, Bartels, B, Rudolph, M.G.
登録日2022-10-05
公開日2023-10-11
最終更新日2024-12-25
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Crystal Structure of a human Legumain complex
To be published
5KFG
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BU of 5kfg by Molmil
Human DNA polymerase eta-DNA ternary complex: reaction with 10 mM Mn2+ for 30s
分子名称: 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, ...
著者Gao, Y, Yang, W.
登録日2016-06-12
公開日2016-06-29
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Capture of a third Mg2+ is essential for catalyzing DNA synthesis.
Science, 352, 2016
8J2J
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BU of 8j2j by Molmil
Crystal structure of a bright green fluorescent protein (StayGold) with single mutation (Y187F) in jellyfish Cytaeis uchidae from Biortus
分子名称: 1,2-ETHANEDIOL, SULFATE ION, StayGold(Y187F)
著者Wu, J, Wang, F, Gui, W, Cheng, W, Yang, Y.
登録日2023-04-14
公開日2023-12-13
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of a bright green fluorescent protein (StayGold) in jellyfish Cytaeis uchidae from Biortus
To Be Published
8J2I
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BU of 8j2i by Molmil
Crystal structure of a bright green fluorescent protein (StayGold) with single mutation (Q140S) in jellyfish Cytaeis uchidae from Biortus
分子名称: 1,2-ETHANEDIOL, StayGold(Q140S)
著者Wu, J, Wang, F, Gui, W, Cheng, W, Yang, Y.
登録日2023-04-14
公開日2023-12-13
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of a bright green fluorescent protein (StayGold) in jellyfish Cytaeis uchidae from Biortus
To Be Published
7BBM
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BU of 7bbm by Molmil
Mutant nitrobindin M75L/H76L/Q96C/M148L (NB4H) from Arabidopsis thaliana with cofactor MnPPIX
分子名称: 1,2-ETHANEDIOL, MANGANESE PROTOPORPHYRIN IX, UPF0678 fatty acid-binding protein-like protein At1g79260
著者Minges, A, Sauer, D.F, Wittwer, M, Markel, U, Spiertz, M, Schiffels, J, Davari, M.D, Okuda, J, Schwaneberg, U, Groth, G.
登録日2020-12-18
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Chemogenetic engineering of nitrobindin toward an artificial epoxygenase
Catalysis Science And Technology, 2021
5K8U
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BU of 5k8u by Molmil
Crystal structure of ZIKV NS3 helicase in complex with ADP and Mn2+
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
著者Cao, X, Li, Y, Jin, T.
登録日2016-05-31
公開日2016-11-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Molecular mechanism of divalent-metal-induced activation of NS3 helicase and insights into Zika virus inhibitor design.
Nucleic Acids Res., 44, 2016
6E8T
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BU of 6e8t by Molmil
Structure of the Mango-III (A10U) aptamer bound to TO1-Biotin
分子名称: 1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium, POTASSIUM ION, RNA (35-MER), ...
著者Trachman, R.J, Ferre-D'Amare, A.R.
登録日2018-07-31
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure and functional reselection of the Mango-III fluorogenic RNA aptamer.
Nat. Chem. Biol., 15, 2019
4ABG
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BU of 4abg by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE, CALCIUM ION, ...
著者Newman, J, Peat, T.S.
登録日2011-12-08
公開日2012-02-08
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
6E3Z
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BU of 6e3z by Molmil
Structure of Bace-1 in complex with Ligand 8
分子名称: Beta-secretase 1, N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
著者Shaffer, P.L.
登録日2018-07-16
公開日2019-09-11
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Discovery and Chemical Development of JNJ-50138803, a Clinical Candidate BACE1 Inhibitor
Acs Symp.Ser., 1307, 2020
2BT4
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BU of 2bt4 by Molmil
Type II Dehydroquinase inhibitor complex
分子名称: (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ...
著者Toscano, M.D, Stewart, K.A, Coggins, J.R, Lapthorn, A.J, Abell, C.
登録日2005-05-26
公開日2006-02-13
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Rational Design of New Bifunctional Inhibitors of Type II Dehydroquinase.
Org.Biomol.Chem., 3, 2005
6BJR
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BU of 6bjr by Molmil
Crystal structure of prothrombin mutant S101C/A470C
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ...
著者Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N.
登録日2017-11-06
公開日2018-06-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (6 Å)
主引用文献Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018

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