8WKJ
 
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8WOU
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6NUQ
 | | Stat3 Core in complex with compound SI109 | | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2019-02-01 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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6U9K
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | | Descriptor: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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7PB9
 | | Crystal structure of tandem WH domains of Vps25 from Odinarchaeota | | Descriptor: | Tandem WH domains of Vps25 | | Authors: | Salzer, R, Bellini, D, Papatziamou, D, Robinson, N.P, Lowe, J. | | Deposit date: | 2021-08-01 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Asgard archaea shed light on the evolutionary origins of the eukaryotic ubiquitin-ESCRT machinery.
Nat Commun, 13, 2022
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6NJS
 | | Stat3 Core in complex with compound SD36 | | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2019-01-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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6U9N
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6U9R
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6IFO
 | | Crystal structure of AcrIIA2-SpyCas9-sgRNA ternary complex | | Descriptor: | AcrIIA2, CRISPR-associated endonuclease Cas9/Csn1, RNA (99-MER) | | Authors: | Liu, L, Wang, Y. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.313 Å) | | Cite: | Phage AcrIIA2 DNA Mimicry: Structural Basis of the CRISPR and Anti-CRISPR Arms Race.
Mol. Cell, 73, 2019
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6U9M
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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7ZIH
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor AG-01-128 | | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | | Authors: | Schuetz, A, Gogolin, A, Pfeifer, J, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46890831 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIK
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor LP533401 | | Descriptor: | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.58925915 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZII
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193 | | Descriptor: | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione, FE (III) ION, GLYCEROL, ... | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6280005 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIJ
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-080 | | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94678366 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIG
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-060 | | Descriptor: | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.808885 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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7ZIF
 | | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-480 | | Descriptor: | (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, GLYCEROL, ... | | Authors: | Schuetz, A, Ziebart, N, Weise, M, Mallow, K, Pfeifer, J, Nazare, M, Specker, E, Heinemann, U. | | Deposit date: | 2022-04-08 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.86859715 Å) | | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
J.Med.Chem., 65, 2022
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2R6Y
 | | Estrogen receptor alpha ligand-binding domain in complex with a SERM | | Descriptor: | Estrogen receptor, [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone | | Authors: | Wang, Y. | | Deposit date: | 2007-09-06 | | Release date: | 2008-04-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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5NGD
 | | Crystal structure of the V325G mutant of the bacteriophage G20C portal protein | | Descriptor: | Portal protein | | Authors: | Pascoa, T, Jenkins, H.T, Chechik, M, Greive, S.J, Antson, A.A. | | Deposit date: | 2017-03-17 | | Release date: | 2017-03-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Porphyrin-Assisted Docking of a Thermophage Portal Protein into Lipid Bilayers: Nanopore Engineering and Characterization
Acs Nano, 11, 2017
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8X6B
 | | Crystal structure of immune receptor PVRIG in complex with ligand Nectin-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nectin-2, Transmembrane protein PVRIG | | Authors: | Hu, S.T, Han, P, Wang, H, Qi, J.X. | | Deposit date: | 2023-11-21 | | Release date: | 2024-04-24 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for the immune recognition and selectivity of the immune receptor PVRIG for ligand Nectin-2.
Structure, 32, 2024
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6K2O
 | | Structural basis of glycan recognition in globally predominant human P[8] rotavirus | | Descriptor: | Outer capsid protein VP4, SODIUM ION, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose | | Authors: | Duan, Z, Sun, X. | | Deposit date: | 2019-05-15 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.296 Å) | | Cite: | Structural Basis of Glycan Recognition in Globally Predominant Human P[8] Rotavirus.
Virol Sin, 35, 2020
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6K2N
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5ED9
 | | Crystal structure of CC1 of mouse SUN2 | | Descriptor: | SUN domain-containing protein 2 | | Authors: | Nie, S, Ke, H.M, Gao, F, Ren, J.Q, Wang, M.Z, Huo, L, Gong, W.M, Feng, W. | | Deposit date: | 2015-10-21 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.009 Å) | | Cite: | Coiled-Coil Domains of SUN Proteins as Intrinsic Dynamic Regulators
Structure, 24, 2016
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8HJE
 | | Vismodegib binds to the catalytical domain of human Ubiquitin-Specific Protease 28 | | Descriptor: | 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide, Ubiquitin carboxyl-terminal hydrolase 28 | | Authors: | Shi, L, Wang, H, Xu, Z, Xiong, B, Zhang, N. | | Deposit date: | 2022-11-23 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-based discovery of potent USP28 inhibitors derived from Vismodegib.
Eur.J.Med.Chem., 254, 2023
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3S5J
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2QDY
 | | Crystal Structure of Fe-type NHase from Rhodococcus erythropolis AJ270 | | Descriptor: | 2-METHYLPROPAN-1-AMINE, CHLORIDE ION, FE (III) ION, ... | | Authors: | Song, L, Shi, J, Xue, Z, Wang, M.-X, Qian, S. | | Deposit date: | 2007-06-22 | | Release date: | 2008-05-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | High resolution X-ray molecular structure of the nitrile hydratase from Rhodococcus erythropolis AJ270 reveals posttranslational oxidation of two cysteines into sulfinic acids and a novel biocatalytic nitrile hydration mechanism
Biochem.Biophys.Res.Commun., 362, 2007
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