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4CL6
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BU of 4cl6 by Molmil
Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from Pseudomonas aeruginosa in complex with N-(4- Chlorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine
分子名称: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE, N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
著者Moynie, L, McMahon, S.A, Duthie, F.G, Naismith, J.H.
登録日2014-01-13
公開日2015-01-21
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献A Substrate Mimic Allows High Throughput Assay of the Faba Protein and Consequently the Identification of a Novel Inhibitor of Pseudomonas Aeruginosa Faba.
J.Mol.Biol., 428, 2016
6C99
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BU of 6c99 by Molmil
Crystal structure of FcRn bound to UCB-303
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, CITRIC ACID, ...
著者Fox III, D, Abendroth, J, Porter, J, Deboves, H.
登録日2018-01-25
公開日2018-05-30
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
PLoS Biol., 16, 2018
4CK9
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BU of 4ck9 by Molmil
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFT)
分子名称: (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
著者Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I.
登録日2013-12-31
公開日2014-07-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
J.Med.Chem., 57, 2014
6CIV
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BU of 6civ by Molmil
Lactam cyclised mimetic of a fragment of p21
分子名称: p21
著者Wegener, K.L.
登録日2018-02-25
公開日2018-07-04
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Rational Design of a 310-Helical PIP-Box Mimetic Targeting PCNA, the Human Sliding Clamp.
Chemistry, 24, 2018
2AS5
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BU of 2as5 by Molmil
Structure of the DNA binding domains of NFAT and FOXP2 bound specifically to DNA.
分子名称: 5'-D(AP*AP*CP*TP*AP*TP*GP*AP*AP*AP*CP*AP*AP*AP*TP*TP*TP*TP*CP*CP*TP*)-3', 5'-D(TP*TP*AP*GP*GP*AP*AP*AP*AP*TP*TP*TP*GP*TP*TP*TP*CP*AP*TP*AP*GP*)-3', Forkhead box protein P2, ...
著者Wu, Y, Stroud, J.C, Borde, M, Bates, D.L, Guo, L, Han, A, Rao, A, Chen, L.
登録日2005-08-22
公開日2006-08-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献FOXP3 Controls Regulatory T Cell Function through Cooperation with NFAT.
Cell(Cambridge,Mass.), 126, 2006
4FQ9
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BU of 4fq9 by Molmil
Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from Pseudomonas aeruginosa
分子名称: 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase, GLYCEROL, PHOSPHATE ION
著者Moynie, L, Mcmahon, S.A, Duthie, F.G, Naismith, J.H.
登録日2012-06-25
公開日2013-03-27
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Structural insights into the mechanism and inhibition of the beta-hydroxydecanoyl-acyl carrier protein dehydratase from Pseudomonas aeruginosa
J.Mol.Biol., 425, 2013
4FJO
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BU of 4fjo by Molmil
Structure of the Rev1 CTD-Rev3/7-Pol kappa RIR complex
分子名称: DNA polymerase kappa, DNA polymerase zeta catalytic subunit, DNA repair protein REV1, ...
著者Wojtaszek, J, Lee, C.-J, Zhou, P.
登録日2012-06-11
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.718 Å)
主引用文献Structural basis of Rev1-mediated assembly of a quaternary vertebrate translesion polymerase complex consisting of Rev1, heterodimeric Pol zeta and Pol kappa
J.Biol.Chem., 287, 2012
4FXH
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BU of 4fxh by Molmil
Crystal structure of the isolated E. coli RelE toxin, P212121 form
分子名称: SULFATE ION, mRNA interferase RelE
著者Brodersen, D.E, Boggild, A, Sofos, N.
登録日2012-07-03
公開日2012-08-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The crystal structure of the intact E. coli RelBE toxin-antitoxin complex provides the structural basis for conditional cooperativity.
Structure, 20, 2012
4FXE
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BU of 4fxe by Molmil
Crystal structure of the intact E. coli RelBE toxin-antitoxin complex
分子名称: Antitoxin RelB, SULFATE ION, mRNA interferase RelE
著者Brodersen, D.E, Boggild, A, Sofos, N.
登録日2012-07-03
公開日2012-08-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.7503 Å)
主引用文献The crystal structure of the intact E. coli RelBE toxin-antitoxin complex provides the structural basis for conditional cooperativity.
Structure, 20, 2012
2AZ5
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BU of 2az5 by Molmil
Crystal Structure of TNF-alpha with a small molecule inhibitor
分子名称: 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE, Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necrosis factor, membrane form; Tumor necrosis factor, ...
著者He, M.M.
登録日2005-09-09
公開日2005-11-29
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Small-molecule inhibition of TNF-alpha.
Science, 310, 2005
4FZ4
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BU of 4fz4 by Molmil
Crystal structure of HP0197-18kd
分子名称: CHLORIDE ION, NITRATE ION, Uncharacterized protein conserved in bacteria
著者Yuan, Z, Yan, X.
登録日2012-07-06
公開日2012-12-05
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Molecular mechanism by which surface antigen HP0197 mediates host cell attachment in the pathogenic bacteria Streptococcus suis
J.Biol.Chem., 288, 2013
6VYC
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BU of 6vyc by Molmil
Crystal structure of WD-repeat domain of human WDR91
分子名称: UNKNOWN ATOM OR ION, WD repeat-containing protein 91
著者Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2020-02-26
公開日2020-03-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
6VRT
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BU of 6vrt by Molmil
LT1009 humanized antibody Fab fragment in complex with calcium
分子名称: CALCIUM ION, SULFATE ION, Sonepcizumab antibody Fab fragment, ...
著者Fleming, J.K, Huxford, T.
登録日2020-02-09
公開日2020-04-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.555 Å)
主引用文献Ion binding properties of a naturally occurring metalloantibody
Antibodies, 9, 2020
6W35
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BU of 6w35 by Molmil
A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide, CALCIUM ION, ...
著者Cuozzo, J.W.
登録日2020-03-09
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Novel Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry.
J.Med.Chem., 63, 2020
6W51
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BU of 6w51 by Molmil
Structure of the antibody fragment H2 in complex with HLA-A*02:01/p53R175H
分子名称: Beta-2-microglobulin, Cellular tumor antigen p53 peptide, Immunoglobulin heavy chain H2, ...
著者Wright, K.M, Gabelli, S.B.
登録日2020-03-12
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.53 Å)
主引用文献Targeting a neoantigen derived from a common TP53 mutation.
Science, 371, 2021
5J5B
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BU of 5j5b by Molmil
Structure of the WT E coli ribosome bound to tetracycline
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ...
著者Cocozaki, A, Ferguson, A.
登録日2016-04-01
公開日2016-07-27
最終更新日2018-08-15
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.
Proc.Natl.Acad.Sci.USA, 113, 2016
4QDQ
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BU of 4qdq by Molmil
Physical basis for Nrp2 ligand binding
分子名称: GLYCEROL, Neuropilin-2, SULFATE ION
著者Parker, M.W, Vander Kooi, C.W.
登録日2014-05-14
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Basis for VEGF-C Binding to Neuropilin-2 and Sequestration by a Soluble Splice Form.
Structure, 23, 2015
5JWE
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BU of 5jwe by Molmil
Crystal structure of H-2Db in complex with the LCMV-derived GP92-101 peptide
分子名称: Beta-2-microglobulin, GLYCEROL, H-2 class I histocompatibility antigen, ...
著者Buratto, J, Badia-Martinez, D, Norstrom, M, Sandalova, T, Achour, A.
登録日2016-05-12
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structures of H-2Db in complex with the LCMV-derived peptides GP92 and GP392 explain pleiotropic effects of glycosylation on antigen presentation and immunogenicity.
PLoS ONE, 12, 2017
5JY3
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BU of 5jy3 by Molmil
CRYSTAL STRUCTURE OF LXRbeta (NUCLEAR RECEPTOR SUBFAMILY 1, GROUP H, MEMBER 2) COMPLEXED WITH BMS-852927
分子名称: 1,4-BUTANEDIOL, 2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol, Oxysterols receptor LXR-beta
著者Muckelbauer, J.K.
登録日2016-05-13
公開日2016-11-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Highly Potent Liver X Receptor beta Agonists.
ACS Med Chem Lett, 7, 2016
5KBR
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BU of 5kbr by Molmil
Pak1 in complex with 7-azaindole inhibitor
分子名称: (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone, Serine/threonine-protein kinase PAK 1
著者Ferguson, A.
登録日2016-06-03
公開日2016-09-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
ACS Med Chem Lett, 7, 2016
5JQ0
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BU of 5jq0 by Molmil
Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7
分子名称: 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, Esposito, D, Di Fiore, A, De Simone, G.
登録日2016-05-04
公開日2016-10-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
5K7K
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BU of 5k7k by Molmil
Design and Optimization of Biaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7: Discovery of Clinical Candidate PF-05089771
分子名称: 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide, Cytochrome P450 2C9, PROTOPORPHYRIN IX CONTAINING FE
著者Swain, N, Chrencik, J.
登録日2016-05-26
公開日2017-06-07
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Clinical Candidate 4-[2-(5-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3-thiazol-4-ylbenzenesulfonamide (PF-05089771): Design and Optimization of Diaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7.
J. Med. Chem., 60, 2017
4QDR
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Physical basis for Nrp2 ligand binding
分子名称: Neuropilin-2
著者Parker, M.W, Vander Kooi, C.W.
登録日2014-05-14
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Basis for VEGF-C Binding to Neuropilin-2 and Sequestration by a Soluble Splice Form.
Structure, 23, 2015
6X83
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Crystal Structure of TNFalpha with fragment compound 6
分子名称: 1-benzyl-1H-benzimidazole, Tumor necrosis factor
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.83 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
6XG7
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BU of 6xg7 by Molmil
1.3 A Resolution Structure of the of the NHL Repeat Region of D. melanogaster Thin
分子名称: SULFATE ION, TETRAETHYLENE GLYCOL, Thin, ...
著者Kashipathy, M.M, Lovell, S, Battaile, K.P, Bawa, S, Geisbrecht, E.R.
登録日2020-06-17
公開日2020-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Costameric integrin and sarcoglycan protein levels are altered in a Drosophila model for Limb-girdle muscular dystrophy type 2H.
Mol.Biol.Cell, 32, 2021

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