4WGI
 
 | | A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) | | Descriptor: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Clifton, M.C, Fairman, J.W, Fang, C, D'Souza, B, Fulroth, B, Leed, A, McCarren, P, Wang, L, Wang, Y, Kaushik, V, Palmer, M, Wei, G, Golub, T.R, Hubbard, B.K, Serrano-Wu, M.H. | | Deposit date: | 2014-09-18 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1).
Acs Med.Chem.Lett., 5, 2014
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7RRW
 | | Monomeric CRM197 expressed in E. coli | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Diphtheria toxin | | Authors: | Gallagher, D.T, Lees, A. | | Deposit date: | 2021-08-10 | | Release date: | 2022-11-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Monomeric crystal structure of the vaccine carrier protein CRM 197 and implications for vaccine development.
Acta Crystallogr.,Sect.F, 79, 2023
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6H6F
 | | PTC3 holotoxin complex from Photorhabdus luminiscens - Mutant TcC-D651A | | Descriptor: | TcdA1, TcdB2,TccC3,TccC3 | | Authors: | Gatsogiannis, C, Merino, F, Roderer, D, Balchin, D, Schubert, E, Kuhlee, A, Hayer-Hartl, M, Raunser, S. | | Deposit date: | 2018-07-27 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Tc toxin activation requires unfolding and refolding of a beta-propeller.
Nature, 563, 2018
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6H6G
 | | Crystal Structure of TcdB2-TccC3 without hypervariable C-terminal region | | Descriptor: | TcdB2,TccC3 | | Authors: | Gatsogiannis, C, Merino, F, Roderer, D, Balchin, D, Schubert, E, Kuhlee, A, Hayer-Hartl, M, Raunser, S. | | Deposit date: | 2018-07-27 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | Tc toxin activation requires unfolding and refolding of a beta-propeller.
Nature, 563, 2018
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6H6E
 | | PTC3 holotoxin complex from Photorhabdus luminecens in prepore state (TcdA1, TcdB2, TccC3) | | Descriptor: | TcdA1, TcdB2,TccC3 | | Authors: | Gatsogiannis, C, Merino, F, Roderer, D, Balchin, D, Schubert, E, Kuhlee, A, Hayer-Hartl, M, Raunser, S. | | Deposit date: | 2018-07-27 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.95 Å) | | Cite: | Tc toxin activation requires unfolding and refolding of a beta-propeller.
Nature, 563, 2018
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7UWY
 | | NMR solution structure of the De novo designed small beta-barrel protein 29_bp_sh3 | | Descriptor: | De novo designed small beta-barrel protein 29_bp_sh3 | | Authors: | Peterson, F.C, Kim, D.E, Jensen, D.R, Saleem, A, Chow, C.M, Volkman, B.F, Baker, D. | | Deposit date: | 2022-05-04 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | De novo design of small beta barrel proteins.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7UWZ
 | | NMR solution structure of the De novo designed small beta-barrel protein 33_bp_sh3 | | Descriptor: | De novo designed small beta-barrel protein 33_bp_sh3 | | Authors: | Peterson, F.C, Kim, D.E, Jensen, D.R, Saleem, A, Chow, C.M, Volkman, B.F, Baker, D. | | Deposit date: | 2022-05-04 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | De novo design of small beta barrel proteins.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3HL0
 | | Crystal structure of Maleylacetate reductase from Agrobacterium tumefaciens | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Maleylacetate reductase, ... | | Authors: | Chang, C, Evdokimova, E, Mursleen, A, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-05-26 | | Release date: | 2009-06-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of Maleylacetate reductase from Agrobacterium tumefaciens
To be Published
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3U4G
 | | The Structure of CobT from Pyrococcus horikoshii | | Descriptor: | ACETIC ACID, NaMN:DMB phosphoribosyltransferase, SULFATE ION | | Authors: | Cuff, M.E, Evdokimova, E, Mursleen, A, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-10-07 | | Release date: | 2011-12-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Structure of CobT from Pyrococcus horikoshii
TO BE PUBLISHED
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2YAL
 | | SinR, Master Regulator of biofilm formation in Bacillus subtilis | | Descriptor: | HTH-TYPE TRANSCRIPTIONAL REGULATOR SINR, NICKEL (II) ION | | Authors: | Colledge, V.L, Fogg, M.J, Levdikov, V.M, Leech, A, Dodson, E.J, Wilkinson, A.J. | | Deposit date: | 2011-02-23 | | Release date: | 2011-06-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structure and Organisation of Sinr, the Master Regulator of Biofilm Formation in Bacillus Subtilis.
J.Mol.Biol., 411, 2011
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2RVC
 | | Solution structure of Zalpha domain of goldfish ZBP-containing protein kinase | | Descriptor: | Interferon-inducible and double-stranded-dependent eIF-2kinase | | Authors: | Lee, A, Park, C, Park, J, Kwon, M, Choi, Y, Kim, K, Choi, B, Lee, J. | | Deposit date: | 2015-07-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the Z-DNA binding domain of PKR-like protein kinase from Carassius auratus and quantitative analyses of the intermediate complex during B-Z transition.
Nucleic Acids Res., 44, 2016
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9ILX
 | | Thanatin VF16QK in complex with LPS | | Descriptor: | VAL-PRO-ILE-ILE-TYR-CYS-ASN-ARG-ARG-THR-DLY-LYS-CYS-LYS-ARG-PHE | | Authors: | Swaleeha, A, Bhattacharyya, S. | | Deposit date: | 2024-07-01 | | Release date: | 2025-05-07 | | Method: | SOLUTION NMR | | Cite: | Single Disulfide Bond in Host Defense Thanatin Analog Peptides: Antimicrobial Activity, Atomic-Resolution Structures and Target Interactions.
Int J Mol Sci, 26, 2024
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9IKO
 | | VF16QK in free solution | | Descriptor: | VAL-PRO-ILE-ILE-TYR-CYS-ASN-ARG-ARG-THR-DLY-LYS-CYS-LYS-ARG-PHE | | Authors: | Swaleeha, A, Bhattacharyya, S. | | Deposit date: | 2024-06-28 | | Release date: | 2025-05-07 | | Method: | SOLUTION NMR | | Cite: | Single Disulfide Bond in Host Defense Thanatin Analog Peptides: Antimicrobial Activity, Atomic-Resolution Structures and Target Interactions.
Int J Mol Sci, 26, 2024
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8RPP
 | | Crystal structure of the JIP1-JIP2-SH3 heterodimer and the JIP2-JIP2-SH3 homodimer | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, C-Jun-amino-terminal kinase-interacting protein 2 | | Authors: | Palencia, A, Marino-Perez, L, Ielasi, F.I, Jensen, M.R. | | Deposit date: | 2024-01-16 | | Release date: | 2024-07-10 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Structural basis of homodimerization of the JNK scaffold protein JIP2 and its heterodimerization with JIP1.
Structure, 32, 2024
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6ZGC
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) | | Descriptor: | Activin receptor type I, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, PHOSPHATE ION, ... | | Authors: | Williams, E.P, Galan Bartual, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-06-18 | | Release date: | 2020-07-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva.
JCI Insight, 6, 2021
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5UIS
 | | Crystal structure of IRAK4 in complex with compound 12 | | Descriptor: | 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIQ
 | | Crystal structure of IRAK4 in complex with compound 9 | | Descriptor: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIR
 | | Crystal structure of IRAK4 in complex with compound 11 | | Descriptor: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIU
 | | Crystal structure of IRAK4 in complex with compound 30 | | Descriptor: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIT
 | | Crystal structure of IRAK4 in complex with compound 14 | | Descriptor: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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6ICI
 | | Crystal structure of human MICAL3 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, [F-actin]-monooxygenase MICAL3 | | Authors: | Hwang, K.Y, Kim, J.S. | | Deposit date: | 2018-09-06 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and kinetic insights into flavin-containing monooxygenase and calponin-homology domains in human MICAL3.
Iucrj, 7, 2020
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3DHX
 | | Crystal structure of isolated C2 domain of the methionine uptake transporter | | Descriptor: | IODIDE ION, Methionine import ATP-binding protein metN | | Authors: | Johnson, E, Kaiser, J.T, Lee, A.T, Rees, D.C. | | Deposit date: | 2008-06-18 | | Release date: | 2008-08-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The high-affinity E. coli methionine ABC transporter: structure and allosteric regulation.
Science, 321, 2008
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3DHW
 | | Crystal structure of methionine importer MetNI | | Descriptor: | D-methionine transport system permease protein metI, Methionine import ATP-binding protein metN | | Authors: | Rees, D.C, Kaiser, J.T, Kadaba, N.S, Johnson, E, Lee, A.T. | | Deposit date: | 2008-06-18 | | Release date: | 2008-08-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | The high-affinity E. coli methionine ABC transporter: structure and allosteric regulation.
Science, 321, 2008
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9FT9
 | | Structure of the bipartite JNK1-JIP1 complex | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, Isoform 1 of Mitogen-activated protein kinase 8, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Orand, T, Delaforge, E, Palencia, A, Jensen, M.R. | | Deposit date: | 2024-06-24 | | Release date: | 2025-02-05 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Bipartite binding of the intrinsically disordered scaffold protein JIP1 to the kinase JNK1.
Proc.Natl.Acad.Sci.USA, 122, 2025
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5D8J
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