6SO4
| Fragment RZ132 in complex with MAP kinase p38-alpha | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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4O36
| Semisynthetic RNase S1-15-H7/11-Q10 | Descriptor: | CHLORIDE ION, Ribonuclease pancreatic, S-peptide, ... | Authors: | Genz, M, Strater, N. | Deposit date: | 2013-12-18 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | An Artificial Imine Reductase based on the Ribonuclease S scaffold Chem.Cat.Chem, 2014
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8VKD
| Crystal structure of dehaloperoxidase A in complex with substrate 4-nitrocatechol | Descriptor: | 4-NITROCATECHOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Aktar, M.S, de Serrano, V.S, Ghiladi, R.A, Franzen, S. | Deposit date: | 2024-01-08 | Release date: | 2024-07-17 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Comparison of Substrate Binding Sites in Dehaloperoxidase A and B. Biochemistry, 63, 2024
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6SRH
| Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-09-05 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 To Be Published
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5UPJ
| HIV-2 PROTEASE/U99283 COMPLEX | Descriptor: | 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE, HIV-2 PROTEASE | Authors: | Watenpaugh, K.D, Mulichak, A.M, Finzel, B.C. | Deposit date: | 1996-12-10 | Release date: | 1997-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors. J.Med.Chem., 38, 1995
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4Z07
| Co-crystal structure of the tandem CNB (CNB-A/B) domains of human PKG I beta with cGMP | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, ISOPROPYL ALCOHOL, SULFATE ION, ... | Authors: | Kim, J.J, Reger, A.S, Arold, S.T, Kim, C. | Deposit date: | 2015-03-25 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of PKG I:cGMP Complex Reveals a cGMP-Mediated Dimeric Interface that Facilitates cGMP-Induced Activation. Structure, 24, 2016
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6T0H
| Crystal structure of CYP124 in complex with 1-alpha-hydroxy-vitamin D3 | Descriptor: | 1-alpha-hydroxy-vitamin D3, CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, ... | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | Deposit date: | 2019-10-03 | Release date: | 2020-10-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis. J.Mol.Biol., 433, 2021
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5UR9
| Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 | Descriptor: | (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid, Fatty acid-binding protein, epidermal, ... | Authors: | Hsu, H.-C, Li, H. | Deposit date: | 2017-02-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.19800353 Å) | Cite: | The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites. Biochemistry, 56, 2017
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6SV6
| Non-terahertz irradiated structure of bovine trypsin (even frames of crystal x38) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-17 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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6SVN
| Reference structure of bovine trypsin (even frames of crystal x28) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-18 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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4Z4X
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6G1L
| MITF/CLEARbox structure | Descriptor: | CLEAR-box, Microphthalmia-associated transcription factor | Authors: | Pogenberg, V, Wilmanns, M. | Deposit date: | 2018-03-21 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | MITF has a central role in regulating starvation-induced autophagy in melanoma. Sci Rep, 9, 2019
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4P9V
| Grb2 SH2 complexed with a pTyr-Ac6cN-Asn tripeptide | Descriptor: | CHLORIDE ION, Growth factor receptor-bound protein 2, PHQ-PTR-02K-ASN-NH2 | Authors: | Clements, J.H, Martin, S.F. | Deposit date: | 2014-04-06 | Release date: | 2014-06-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Protein-ligand interactions: Probing the energetics of a putative cation-pi interaction. Bioorg.Med.Chem.Lett., 24, 2014
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6SGI
| Nek2 kinase bound to inhibitor 96 | Descriptor: | 4-[(6-ethyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, Serine/threonine-protein kinase Nek2 | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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8VKC
| Crystal structure of dehaloperoxidase A in complex with substrate 4-nitrophenol | Descriptor: | Dehaloperoxidase A, GLYCEROL, P-NITROPHENOL, ... | Authors: | Aktar, M.S, de Serrano, V.S, Ghiladi, R.A, Franzen, S. | Deposit date: | 2024-01-08 | Release date: | 2024-07-17 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structural Comparison of Substrate Binding Sites in Dehaloperoxidase A and B. Biochemistry, 63, 2024
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8VYL
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5UVB
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7PZO
| mite allergen Der p 3 from Dermatophagoides pteronyssinus | Descriptor: | SULFATE ION, mite allergen Der p 3 | Authors: | Timofeev, V.I, Shevtsov, M.B, Abramchik, Y.A, Mikheeva, O.O, Kostromina, M.A, Lykoshin, D.D, Zayats, E.A, Zavriev, S.K, Esipov, R.S, Kuranova, I.P. | Deposit date: | 2021-10-13 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural plasticity and thermal stability of the histone-like protein from Spiroplasma melliferum are due to phenylalanine insertions into the conservative scaffold. J.Biomol.Struct.Dyn., 36, 2018
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7Q3O
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4P2P
| AN INDEPENDENT CRYSTALLOGRAPHIC REFINEMENT OF PORCINE PHOSPHOLIPASE A2 AT 2.4 ANGSTROMS RESOLUTION | Descriptor: | CALCIUM ION, PHOSPHOLIPASE A2 | Authors: | Finzel, B.C, Ohlendorf, D.H, Weber, P.C, Salemme, F.R. | Deposit date: | 1991-10-22 | Release date: | 1992-01-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | An independent crystallographic refinement of porcine phospholipase A2 at 2.4 A resolution Acta Crystallogr.,Sect.B, 47, 1991
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6T0G
| Crystal structure of CYP124 in complex with vitamin D3 | Descriptor: | (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL, MAGNESIUM ION, Methyl-branched lipid omega-hydroxylase, ... | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | Deposit date: | 2019-10-03 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis. J.Mol.Biol., 433, 2021
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6G5Q
| The structure of a carbohydrate active P450 | Descriptor: | 6-O-methyl-beta-D-galactopyranose, Cytochrome P450, GLYCEROL, ... | Authors: | Robb, C.S, Hehemann, J.H. | Deposit date: | 2018-03-29 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Specificity and mechanism of carbohydrate demethylation by cytochrome P450 monooxygenases. Biochem. J., 475, 2018
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6SEZ
| X-ray structure of the gold/lysozyme adduct formed upon 24h exposure of protein crystals to compound 1 | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | Deposit date: | 2019-07-30 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme. Dalton Trans, 48, 2019
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7PVZ
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6SFK
| Crystal structure of p38 alpha in complex with compound 81 (MCP42) | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-01 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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