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7MBO
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FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian
著者Sheriff, S.
登録日2021-04-01
公開日2021-09-15
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (0.924 Å)
主引用文献Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
6A7B
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BU of 6a7b by Molmil
AKR1C3 complexed with new inhibitor with novel scaffold
分子名称: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ...
著者Zheng, X, Zhao, Y, Zhang, H, Chen, Y.
登録日2018-07-02
公開日2019-07-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
4OPN
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BU of 4opn by Molmil
Crystal structure of mouse glyoxalase I complexed with mAH
分子名称: L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine, Lactoylglutathione lyase, ZINC ION
著者Zhai, J, Zhang, L, Yuan, M, Zhang, H.
登録日2014-02-06
公開日2015-02-11
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Reversible Inhibition of Glyoxalase I: Synthesis and Activity Evaluation
To be Published
6A7A
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BU of 6a7a by Molmil
AKR1C1 complexed with new inhibitor with novel scaffold
分子名称: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Zheng, X, Zhao, Y, Zhang, H, Chen, Y.
登録日2018-07-02
公開日2019-07-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
3BX5
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BU of 3bx5 by Molmil
P38 alpha map kinase complexed with BMS-640994
分子名称: Mitogen-activated protein kinase 14, N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
著者Sack, J.S.
登録日2008-01-11
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alpha MAP kinase inhibitor
Bioorg.Med.Chem.Lett., 18, 2008
5GXO
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BU of 5gxo by Molmil
Discovery of a compound that activates SIRT3 to deacetylate Manganese Superoxide Dismutase
分子名称: MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial
著者Lu, J, Li, J, Wu, M, Wang, J, Xia, Q.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A small molecule activator of SIRT3 promotes deacetylation and activation of manganese superoxide dismutase.
Free Radic. Biol. Med., 112, 2017
3V3Q
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BU of 3v3q by Molmil
Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate
分子名称: GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ...
著者Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T.
登録日2011-12-14
公開日2012-09-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
4F9Y
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BU of 4f9y by Molmil
Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor
分子名称: 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 14, ...
著者Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M.
登録日2012-05-21
公開日2013-06-05
最終更新日2024-12-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction.
Plos One, 8, 2013
5H8Z
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BU of 5h8z by Molmil
Crystal structure of the C49A C353A mutant Fenna-Matthews-Olson Protein from Chlorobaculum Tepidum
分子名称: BACTERIOCHLOROPHYLL A, Bacteriochlorophyll a protein
著者Lu, X, Cuneo, M.J, Myles, D.A.A.
登録日2015-12-25
公開日2016-05-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Perturbation of bacteriochlorophyll molecules in Fenna-Matthews-Olson protein complexes through mutagenesis of cysteine residues.
Biochim.Biophys.Acta, 1857, 2016
4F9W
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BU of 4f9w by Molmil
Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule Inhibitor
分子名称: 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
著者Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M.
登録日2012-05-21
公開日2013-06-05
最終更新日2024-12-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction.
Plos One, 8, 2013
4FA2
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BU of 4fa2 by Molmil
Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063
分子名称: 1,2-ETHANEDIOL, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, BETA-MERCAPTOETHANOL, ...
著者Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M.
登録日2012-05-21
公開日2013-06-05
最終更新日2025-03-26
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction.
Plos One, 8, 2013
5HT1
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BU of 5ht1 by Molmil
Structure of apo C. glabrata FKBP12
分子名称: FK506-binding protein 1
著者Schumacher, M.A.
登録日2016-01-26
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.651 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5HW8
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BU of 5hw8 by Molmil
Candida albicans FKBP12 P104G protein bound with FK506 in C2 space group
分子名称: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506-binding protein 1
著者Tonthat, N.K, Schumacher, M.A.
登録日2016-01-28
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5HUA
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BU of 5hua by Molmil
Structure of C. glabrata FKBP12-FK506 complex
分子名称: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506-binding protein 1
著者Schumacher, M.A.
登録日2016-01-27
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5HW7
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Candida albicans FKBP12 apo protein in P21212 space group
分子名称: FK506-binding protein 1
著者Tonthat, N.K, Schumacher, M.A.
登録日2016-01-28
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.291 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5HTG
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BU of 5htg by Molmil
Structure of apo P1 form of Candida albicans FKBP12
分子名称: FK506-binding protein 1
著者Schumacher, M.A.
登録日2016-01-26
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5HWC
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BU of 5hwc by Molmil
Aspergillus fumigatus FKBP12 P90G protein bound with FK506 in P212121 space group
分子名称: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506-binding protein 1A
著者Tonthat, N.K, Schumacher, M.A.
登録日2016-01-29
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5I98
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Structure of apo FKBP12(P104G) from C. albicans
分子名称: FK506-binding protein 1
著者Schumacher, M.A.
登録日2016-02-19
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.999 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5IKN
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BU of 5ikn by Molmil
Crystal Structure of the T7 Replisome in the Absence of DNA
分子名称: DNA primase/helicase, DNA-directed DNA polymerase, Thioredoxin-1
著者Wallen, J.R, Ellenberger, T.
登録日2016-03-03
公開日2016-12-07
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (4.802 Å)
主引用文献Hybrid Methods Reveal Multiple Flexibly Linked DNA Polymerases within the Bacteriophage T7 Replisome.
Structure, 25, 2017
5HWB
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Aspergillus fumigatus FKBP12 apo protein in P212121 space group
分子名称: FK506-binding protein 1A, SULFATE ION
著者Tonthat, N.K, Schumacher, M.A.
登録日2016-01-28
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.306 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5HW6
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Candida albicans FKBP12 apo protein in C2 space group
分子名称: ACETATE ION, FK506-binding protein 1
著者Tonthat, N.K, Schumacher, M.A.
登録日2016-01-28
公開日2016-09-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.401 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
5JCE
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Crystal structure of OsCEBiP complex
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-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitin elicitor-binding protein
著者Chai, J.J, Liu, S.M, Wang, J.Z.
登録日2016-04-15
公開日2016-06-08
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Molecular Mechanism for Fungal Cell Wall Recognition by Rice Chitin Receptor OsCEBiP
Structure, 24, 2016
4GMV
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Crystal Structure of the coiled-coil, RA and PH domains of Lamellipodin
分子名称: Ras-associated and pleckstrin homology domains-containing protein 1
著者Chang, Y.C.E, Wu, J.
登録日2012-08-16
公開日2012-11-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.403 Å)
主引用文献Crystal structure of Lamellipodin implicates diverse functions in actin polymerization and Ras signaling.
Protein Cell, 4, 2013
5J6E
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Structure of disulfide crosslinked A. fumigatus FKBP12(V91C)
分子名称: FK506-binding protein 1A
著者Schumacher, M.
登録日2016-04-04
公開日2016-09-14
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
9ERY
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BU of 9ery by Molmil
Co-crystal strucutre of PD-L1 with low molecular weight inhibitor
分子名称: 5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile, Programmed cell death 1 ligand 1, SULFATE ION
著者Plewka, J, Magiera-Mularz, K, Zhang, W.
登録日2024-03-25
公開日2024-07-24
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Design, synthesis, and evaluation of antitumor activity of 2-arylmethoxy-4-(2-fluoromethyl-biphenyl-3-ylmethoxy) benzylamine derivatives as PD-1/PD-l1 inhibitors.
Eur.J.Med.Chem., 276, 2024

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