7KTY
 
 | | Data clustering and dynamics of chymotrypsinogen average structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Shi, W, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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6TRZ
 | | Crystal structure of horse L ferritin (HoLf) Fe(III)-loaded for 15 minutes | | Descriptor: | CADMIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Pozzi, C, Ciambellotti, S, Turano, P, Mangani, S. | | Deposit date: | 2019-12-19 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Iron Biomineral Growth from the Initial Nucleation Seed in L-Ferritin.
Chemistry, 26, 2020
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6TSA
 | | Crystal structure of human L ferritin (HuLf) Fe(III)-loaded for 30 minutes | | Descriptor: | CADMIUM ION, FE (III) ION, Ferritin light chain, ... | | Authors: | Pozzi, C, Ciambellotti, S, Turano, P, Mangani, S. | | Deposit date: | 2019-12-20 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Iron Biomineral Growth from the Initial Nucleation Seed in L-Ferritin.
Chemistry, 26, 2020
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6TSF
 | | Crystal structure of human L ferritin (HuLf) Fe(III)-loaded for 60 minutes | | Descriptor: | CADMIUM ION, FE (III) ION, Ferritin light chain, ... | | Authors: | Pozzi, C, Ciambellotti, S, Turano, P, Mangani, S. | | Deposit date: | 2019-12-20 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Iron Biomineral Growth from the Initial Nucleation Seed in L-Ferritin.
Chemistry, 26, 2020
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8FBY
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8FCF
 | | Crystal structure of PLVAP CC1 in I212121 space group | | Descriptor: | Plasmalemma vesicle-associated protein | | Authors: | Chang, T.H, Hsieh, F.L, Gu, X, Kavran, J, Gabelli, S.B, Nathans, J. | | Deposit date: | 2022-12-01 | | Release date: | 2023-03-22 | | Last modified: | 2023-04-12 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into plasmalemma vesicle-associated protein (PLVAP): Implications for vascular endothelial diaphragms and fenestrae.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5HLS
 | | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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5I89
 | | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5I83
 | | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5I1Q
 | | Second bromodomain of TAF1 bound to a pyrrolopyridone compound | | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Tang, Y, Poy, F, Bellon, S.F. | | Deposit date: | 2016-01-09 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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5HM0
 | | Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | | Descriptor: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine, Bromodomain-containing protein 4 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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7UUX
 | | ATP binds to Cyclic GMP AMP synthase (cGAS) through Mg coordination | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cyclic GMP-AMP synthase, MAGNESIUM ION, ... | | Authors: | Wu, S, Gabelli, S.B, Sohn, J. | | Deposit date: | 2022-04-29 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | The structural basis for 2'-5'/3'-5'-cGAMP synthesis by cGAS
Nat Commun, 15, 2024
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7V0W
 | | Structure of Ternary Complex of cGAS with dsDNA and Bound 5 -pppG(2,5 )pA | | Descriptor: | ADENOSINE MONOPHOSPHATE, Cyclic GMP-AMP synthase, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Wu, S, Gabelli, S.B, Sohn, J. | | Deposit date: | 2022-05-11 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | The structural basis for 2'-5'/3'-5'-cGAMP synthesis by cGAS
Nat Commun, 15, 2024
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5I8U
 | | Crystal Structure of the RV1700 (MT ADPRASE) E142Q mutant | | Descriptor: | ADP-ribose pyrophosphatase, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Thirawatananond, P, Kang, L.-W, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2016-02-19 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and mutational studies of the adenosine diphosphate ribose hydrolase from Mycobacterium tuberculosis.
J. Bioenerg. Biomembr., 48, 2016
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5I86
 | | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174 | | Descriptor: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5DBM
 | | Crystal structure of the CBP bromodomain in complex with CPI703 | | Descriptor: | (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein | | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | | Deposit date: | 2015-08-21 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Regulatory T Cell Modulation by CBP/EP300 Bromodomain Inhibition.
J.Biol.Chem., 291, 2016
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5I29
 | | TAF1(2) bound to a pyrrolopyridone compound | | Descriptor: | CALCIUM ION, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Tang, Y, Poy, F, Bellon, S.F. | | Deposit date: | 2016-02-08 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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6BUU
 | | Crystal structure of AKT1 (aa 144-480) with a bisubstrate | | Descriptor: | GLY-ARG-PRO-ARG-THR-THR-ZXW-PHE-ALA-GLU, MANGANESE (II) ION, RAC-alpha serine/threonine-protein kinase, ... | | Authors: | Chu, N, Gabelli, S.B, Cole, P.A. | | Deposit date: | 2017-12-11 | | Release date: | 2018-08-22 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Akt Kinase Activation Mechanisms Revealed Using Protein Semisynthesis.
Cell, 174, 2018
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6TS0
 | | Crystal structure of human L ferritin (HuLf) triple variant E60A-E61A-E64A Fe(III)-loaded for 30 minutes | | Descriptor: | CADMIUM ION, FE (III) ION, Ferritin light chain, ... | | Authors: | Pozzi, C, Ciambellotti, S, Turano, P, Mangani, S. | | Deposit date: | 2019-12-19 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Iron Biomineral Growth from the Initial Nucleation Seed in L-Ferritin.
Chemistry, 26, 2020
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6TSJ
 | | Crystal structure of human L ferritin (HuLf) Fe(III)-loaded for 15 minutes | | Descriptor: | CADMIUM ION, FE (III) ION, Ferritin light chain, ... | | Authors: | Pozzi, C, Ciambellotti, S, Turano, P, Mangani, S. | | Deposit date: | 2019-12-20 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Iron Biomineral Growth from the Initial Nucleation Seed in L-Ferritin.
Chemistry, 26, 2020
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5W6X
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3D62
 | | Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3CLpro | | Descriptor: | 3C-like proteinase, benzyl (2-oxopropyl)carbamate | | Authors: | Bacha, U, Barrila, J, Gabelli, S.B, Kiso, Y, Amzel, L.M, Freire, E. | | Deposit date: | 2008-05-18 | | Release date: | 2008-07-01 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development of broad-spectrum halomethyl ketone inhibitors against coronavirus main protease 3CL(pro).
Chem.Biol.Drug Des., 72, 2008
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5VY2
 | | Crystal structure of the F36A mutant of HsNUDT16 | | Descriptor: | SODIUM ION, U8 snoRNA-decapping enzyme | | Authors: | Thirawatananond, P, Gabelli, S.B. | | Deposit date: | 2017-05-24 | | Release date: | 2018-11-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analyses of NudT16-ADP-ribose complexes direct rational design of mutants with improved processing of poly(ADP-ribosyl)ated proteins.
Sci Rep, 9, 2019
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5W6Z
 | | Crystal structure of the H24W mutant of HsNUDT16 | | Descriptor: | SODIUM ION, U8 snoRNA-decapping enzyme | | Authors: | Thirawatananond, P, Gabelli, S.B. | | Deposit date: | 2017-06-18 | | Release date: | 2018-12-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural analyses of NudT16-ADP-ribose complexes direct rational design of mutants with improved processing of poly(ADP-ribosyl)ated proteins.
Sci Rep, 9, 2019
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6ALA
 | | Crystal structure of H108A peptidylglycine alpha-hydroxylating monooxygenase (PHM) in complex with citrate | | Descriptor: | CITRATE ANION, COPPER (II) ION, GLYCEROL, ... | | Authors: | Maheshwari, S, Rudzka, K, Gabelli, S.B, Amzel, L.M. | | Deposit date: | 2017-08-07 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Effects of copper occupancy on the conformational landscape of peptidylglycine alpha-hydroxylating monooxygenase.
Commun Biol, 1, 2018
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