4X8K
 
 | | Mycobacterium tuberculosis RbpA-SID in complex with SigmaA domain 2 | | Descriptor: | 1,2-ETHANEDIOL, RNA polymerase sigma factor SigA, RNA polymerase-binding protein RbpA, ... | | Authors: | Hubin, E.A, Flack, J.E, Tabib-Salazar, A, Paget, M.S, Darst, S.A, Campbell, E.A. | | Deposit date: | 2014-12-10 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Structural, functional, and genetic analyses of the actinobacterial transcription factor RbpA.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6ARM
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6ARN
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3AC4
 | | Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) | | Descriptor: | 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ... | | Authors: | Tsuji, E. | | Deposit date: | 2009-12-28 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ab initio fragment molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
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6RGM
 | | urate oxidase under 130 bar of krypton | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 8-AZAXANTHINE, ACETATE ION, ... | | Authors: | Prange, T, Colloc'h, N, Carpentier, P. | | Deposit date: | 2019-04-17 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comparative study of the effects of high hydrostatic pressure per se and high argon pressure on urate oxidase ligand stabilization
Acta Cryst. D, 78, 2022
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3AD6
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5MAT
 | | Structure of human Sirtuin 2 in complex with a selective thienopyrimidinone based inhibitor | | Descriptor: | (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, HEXAETHYLENE GLYCOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Moniot, S, Steegborn, C. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.069 Å) | | Cite: | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket.
J. Med. Chem., 60, 2017
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6T5U
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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5NP8
 | | PGK1 in complex with CRT0063465 (3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid) | | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid, ... | | Authors: | Turnbull, A.P, Bilsland, A.E, Liu, Y, Sumpton, D, Stevenson, K, Cairney, C.J, Roffey, J, Jenkinson, D, Keith, W.N. | | Deposit date: | 2017-04-13 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Novel Pyrazolopyrimidine Ligand of Human PGK1 and Stress Sensor DJ1 Modulates the Shelterin Complex and Telomere Length Regulation.
Neoplasia, 21, 2019
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3AC2
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3AC8
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3AD5
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3A7E
 | | Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol | | Descriptor: | 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Tsuji, E. | | Deposit date: | 2009-09-26 | | Release date: | 2010-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 1: In silico Fragments Linking and Verification of Spatial Proximity using Inter Ligand NOE Approachs
To be Published
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3AC1
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3AC5
 | | Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394) | | Descriptor: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide, DIMETHYL SULFOXIDE, Proto-oncogene tyrosine-protein kinase LCK, ... | | Authors: | Tsuji, E. | | Deposit date: | 2009-12-28 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ab initio molecular orbital study of ligand binding to leukocyte-specific protein tyrosine (LCK) kinase
To be Published
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3AC3
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1KRI
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6X2P
 | | Crystal Structure of the Mek1NES peptide bound to CRM1 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, Exportin-1, GLYCEROL, ... | | Authors: | Baumhardt, J.M. | | Deposit date: | 2020-05-20 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Recognition of nuclear export signals by CRM1 carrying the oncogenic E571K mutation.
Mol.Biol.Cell, 31, 2020
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6X2V
 | | Crystal Structure of PKI(DE)NES peptide bound to CRM1 | | Descriptor: | Exportin-1, GLYCEROL, GTP-binding nuclear protein Ran, ... | | Authors: | Baumhardt, J.M. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.822 Å) | | Cite: | Recognition of nuclear export signals by CRM1 carrying the oncogenic E571K mutation.
Mol.Biol.Cell, 31, 2020
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6X49
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.745 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X4F
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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5OY6
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type-1, cyclical inhibitor OD36 | | Authors: | Williams, E.P, Pinkas, D.M, Krojer, T, Kupinska, K, Mahajan, P, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2017-09-07 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Establishment and characterization of endothelial colony forming cells as a surrogate model for Fibrodysplasia Ossificans Progressiva
To Be Published
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8IUD
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8B61
 | | Crystal structure of BfrC protein from Bacteroides fragilis NCTC 9343 | | Descriptor: | Conserved hypothetical lipoprotein, GLYCEROL, pentane-1,3,5-tricarboxylic acid | | Authors: | Antonyuk, S.V, Barnett, K, Strange, R.W, Olczak, T. | | Deposit date: | 2022-09-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Bacteroides fragilis expresses three proteins similar to Porphyromonas gingivalis HmuY: Hemophore-like proteins differentially evolved to participate in heme acquisition in oral and gut microbiomes.
Faseb J., 37, 2023
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8B6A
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