5W96
 
 | | Solution structure of phage derived peptide inhibitor of frizzled 7 receptor | | Descriptor: | Fz7 binding peptide | | Authors: | Nile, A.H, de Sousa e Melo, F, Mukund, S, Piskol, R, Hansen, S, Zhou, L, Zhang, Y, Fu, Y, Gogol, E.B, Komuves, L.G, Modrusan, Z, Angers, S, Franke, Y, Koth, C, Fairbrother, W.J, Wang, W, de Sauvage, F.J, Hannoush, R.N. | | Deposit date: | 2017-06-22 | | Release date: | 2018-04-18 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | A selective peptide inhibitor of Frizzled 7 receptors disrupts intestinal stem cells.
Nat. Chem. Biol., 14, 2018
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6CIS
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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8UQY
 | | Round 18 Arylesterase Variant of Phosphotriesterase Bound to Europium(III) Measured at 9.5 keV | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, EUROPIUM (III) ION, ... | | Authors: | Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J. | | Deposit date: | 2023-10-25 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase.
Acta Crystallogr D Struct Biol, 80, 2024
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8UUV
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12197 | | Descriptor: | CHLORIDE ION, N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide, Papain-like protease nsp3, ... | | Authors: | Ansari, A, Tan, B, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2023-11-02 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
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5LVO
 | | Human PDK1 Kinase Domain in Complex with Allosteric Compound PSE10 Bound to the PIF-Pocket | | Descriptor: | 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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1BNO
 | | NMR SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF DNA POLYMERASE BETA, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA POLYMERASE BETA | | Authors: | Liu, D.-J, Prasad, R, Wilson, S.H, Derose, E.F, Mullen, G.P. | | Deposit date: | 1996-04-25 | | Release date: | 1996-12-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional solution structure of the N-terminal domain of DNA polymerase beta and mapping of the ssDNA interaction interface.
Biochemistry, 35, 1996
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7LE1
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass2 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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6CIY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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7LE0
 | | HIV-1 Protease WT (NL4-3) in Complex with a Darunavir Derivative | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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1NI4
 | | HUMAN PYRUVATE DEHYDROGENASE | | Descriptor: | MAGNESIUM ION, POTASSIUM ION, Pyruvate dehydrogenase E1 component: Alpha subunit, ... | | Authors: | Ciszak, E, Korotchkina, L.G, Dominiak, P.M, Sidhu, S, Patel, M.S. | | Deposit date: | 2002-12-20 | | Release date: | 2003-06-17 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for Flip-Flop Action of Thiamin Pyrophosphate-Dependent Enzymes Revealed by Human Pyruvate Dehydrogenase
J.Biol.Chem., 278, 2003
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7LE2
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass4 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LDZ
 | | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7RPS
 | | B. miyamotoi FbpB complement inhibitory domain | | Descriptor: | Fibronectin-binding lipoprotein FbpB | | Authors: | Booth, C.E, Garcia, B.L. | | Deposit date: | 2021-08-04 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Borrelia miyamotoi FbpA and FbpB Are Immunomodulatory Outer Surface Lipoproteins With Distinct Structures and Functions.
Front Immunol, 13, 2022
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6CHO
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | Descriptor: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-22 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6CKW
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | | Descriptor: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-03-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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1BNP
 | | NMR SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF DNA POLYMERASE BETA, 55 STRUCTURES | | Descriptor: | DNA POLYMERASE BETA | | Authors: | Liu, D.-J, Prasad, R, Wilson, S.H, Derose, E.F, Mullen, G.P. | | Deposit date: | 1996-04-25 | | Release date: | 1996-12-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional solution structure of the N-terminal domain of DNA polymerase beta and mapping of the ssDNA interaction interface.
Biochemistry, 35, 1996
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8V83
 | | 60S ribosome biogenesis intermediate (Dbp10 pre-catalytic structure - Overall map) | | Descriptor: | 25S rRNA (cytosine(2870)-C(5))-methyltransferase, 60S ribosomal protein L13-A, 60S ribosomal protein L14-A, ... | | Authors: | Cruz, V.E, Weirich, C.S, Peddada, N, Erzberger, J.P. | | Deposit date: | 2023-12-04 | | Release date: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | The DEAD-box ATPase Dbp10/DDX54 initiates peptidyl transferase center formation during 60S ribosome biogenesis.
Nat Commun, 15, 2024
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4YAY
 | | XFEL structure of human Angiotensin Receptor | | Descriptor: | 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one, Soluble cytochrome b562,Type-1 angiotensin II receptor | | Authors: | Zhang, H, Unal, H, Gati, C, Han, G.W, Zatsepin, N.A, James, D, Wang, D, Nelson, G, Weierstall, U, Messerschmidt, M, Williams, G.J, Boutet, S, Yefanov, O.M, White, T.A, Liu, W, Ishchenko, A, Tirupula, K.C, Desnoyer, R, Sawaya, M.C, Xu, Q, Coe, J, Cornrad, C.E, Fromme, P, Stevens, R.C, Katritch, V, Karnik, S.S, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Angiotensin receptor revealed by serial femtosecond crystallography.
Cell, 161, 2015
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7LYX
 | | Crystal structure of human CYP8B1 in complex with (S)-tioconazole | | Descriptor: | (S)-Tioconazole, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, GLYCEROL, ... | | Authors: | Liu, J, Scott, E.E. | | Deposit date: | 2021-03-08 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure and characterization of human cytochrome P450 8B1 supports future drug design for nonalcoholic fatty liver disease and diabetes.
J.Biol.Chem., 298, 2022
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6TR7
 | | N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide-Notum complex | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2019-12-17 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural characterization of melatonin as an inhibitor of the Wnt deacylase Notum.
J. Pineal Res., 68, 2020
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8V87
 | | 60S ribosome biogenesis intermediate (Dbp10 post-catalytic structure - Overall map) | | Descriptor: | 25S rRNA (cytosine(2870)-C(5))-methyltransferase, 25S ribosomal RNA, 27S pre-rRNA (guanosine(2922)-2'-O)-methyltransferase, ... | | Authors: | Cruz, V.E, Weirich, C.S, Peddada, N, Erzberger, J.P. | | Deposit date: | 2023-12-04 | | Release date: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | The DEAD-box ATPase Dbp10/DDX54 initiates peptidyl transferase center formation during 60S ribosome biogenesis.
Nat Commun, 15, 2024
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2VR3
 | | Structural and Biochemical Characterization of Fibrinogen binding to ClfA from Staphylocccus aureus | | Descriptor: | CLUMPING FACTOR A, FIBRINOGEN GAMMA-CHAIN | | Authors: | Ganesh, V.K, Rivera, J.J, Smeds, E, Bowden, M.G, Wann, E.R, Gurusidappa, S, Fitzgerald, J.R, Hook, M. | | Deposit date: | 2008-03-25 | | Release date: | 2009-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Structural Model of the Staphylococcus Aureus Clfa-Fibrinogen Interaction Opens New Avenues for the Design of Anti-Staphylococcal Therapeutics.
Plos Pathog., 4, 2008
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4AD5
 | | Structure of the GH99 endo-alpha-mannosidase from Bacteroides xylanisolvens in complex with glucose-1,3-deoxymannojirimycin and alpha-1,2-mannobiose | | Descriptor: | 1-DEOXYMANNOJIRIMYCIN, GLYCOSYL HYDROLASE FAMILY 71, alpha-D-glucopyranose, ... | | Authors: | Thompson, A.J, Williams, R.J, Hakki, Z, Alonzi, D.S, Wennekes, T, Gloster, T.M, Songsrirote, K, Thomas-Oates, J.E, Wrodnigg, T.M, Spreitz, J, Stuetz, A.E, Butters, T.D, Williams, S.J, Davies, G.J. | | Deposit date: | 2011-12-21 | | Release date: | 2012-02-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Mechanistic Insight Into N-Glycan Processing by Endo-Alpha-Mannosidase.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4ITT
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6TH0
 | | Crystal structure of Arabidopsis thaliana NAA60 in complex with acetyl-CoA | | Descriptor: | ACETYL COENZYME *A, Acyl-CoA N-acyltransferases (NAT) superfamily protein | | Authors: | Layer, D, Kopp, J, Lapouge, K, Sinning, I. | | Deposit date: | 2019-11-18 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Arabidopsis N alpha -acetyltransferase NAA60 locates to the plasma membrane and is vital for the high salt stress response.
New Phytol., 228, 2020
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