6LN6
 
 | | CryoEM structure of SERCA2b T1032stop in E1-2Ca2+-AMPPCP (class2) | | Descriptor: | CALCIUM ION, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Zhang, Y, Tsutsumi, A, Watanabe, S, Inaba, K. | | Deposit date: | 2019-12-28 | | Release date: | 2020-08-26 | | Last modified: | 2020-09-16 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM structures of SERCA2b reveal the mechanism of regulation by the luminal extension tail.
Sci Adv, 6, 2020
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7P7F
 | | Crystal structure of phosphorylated pT220 Casein Kinase I delta (CK1d), conformation 1 | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Chaikuad, A, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-07-19 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes.
Mol.Cell, 82, 2022
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5I2Z
 | | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated triazole-linked carboxylate chelating water-soluble inhibitor (DC24). | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | | Deposit date: | 2016-02-09 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors.
Chemmedchem, 11, 2016
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4UWI
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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5KT5
 | | Teranry complex of human DNA polymerase iota R96G inserting dCMPNPP opposite template G in the presence of Mn2+ | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | | Deposit date: | 2016-07-11 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
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4UWJ
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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8BAX
 | | X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - azotochelin complex. | | Descriptor: | Azotochelin, FE (III) ION, Siderophore ABC transporter substrate-binding protein | | Authors: | Blagova, E.V, Miller, A, Dodson, E.J, Booth, R, Duhme-Klair, A.K, Wilson, K.S. | | Deposit date: | 2022-10-12 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Thermostable homologues of the periplasmic siderophore-binding protein CeuE from Geobacillus stearothermophilus and Parageobacillus thermoglucosidasius.
Acta Crystallogr D Struct Biol, 79, 2023
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7R1Q
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4V01
 | | FGFR1 in complex with ponatinib (co-crystallisation). | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-09-10 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
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7M9K
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-48 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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6QON
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 17 (2H-1,3-Benzoxazine-2,4(3H)-dione) | | Descriptor: | 1,3-benzoxazine-2,4-dione, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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4V05
 | | FGFR1 in complex with AZD4547. | | Descriptor: | 1,2-ETHANEDIOL, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, PFEIFFER SYNDROME), ... | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-09-10 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
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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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7M9I
 | | HIV-1 Protease (I84V) in Complex with LR2-26 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.817 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with LR2-26
To Be Published
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6LSA
 | | Complex structure of bovine herpesvirus 1 glycoprotein D and bovine nectin-1 IgV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein D, ... | | Authors: | Yue, D, Chen, Z.J, Yang, F.L, Ye, F, Lin, S, Cheng, Y.W, Wang, J.C, Chen, Z.M, Lin, X, Yang, J, Chen, H, Zhang, Z.L, You, Y, Sun, H.L, Wen, A, Wang, L.L, Zheng, Y, Cao, Y, Li, Y.H, Lu, G.W. | | Deposit date: | 2020-01-17 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.204 Å) | | Cite: | Crystal structure of bovine herpesvirus 1 glycoprotein D bound to nectin-1 reveals the basis for its low-affinity binding to the receptor.
Sci Adv, 6, 2020
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5KW0
 | | T. danielli thaumatin at 100K, Data set 5 | | Descriptor: | GLYCEROL, L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-15 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.594 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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6QR7
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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6X1S
 | | Structure of pHis Fab (SC1-1) in complex with pHis mimetic peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, NM23-1-pTza peptide, SC1-1 Heavy chain, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Wilson, I.A, Hunter, T. | | Deposit date: | 2020-05-19 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis for differential recognition of phosphohistidine-containing peptides by 1-pHis and 3-pHis monoclonal antibodies.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6TVH
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7MA0
 | | HIV-1 Protease (I84V) in Complex with LR2-91 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with LR2-91
To Be Published
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5IEO
 | | Structure of CDL2.3a, a computationally designed Vitamin-D3 binder | | Descriptor: | 1,2-ETHANEDIOL, 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL, CDL2.3a | | Authors: | Stoddard, B.L, Doyle, L.A. | | Deposit date: | 2016-02-25 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold.
Protein Eng.Des.Sel., 31, 2018
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6EQT
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5IF0
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8GBX
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4WI7
 | | Structural mapping of the human IgG1 binding site for FcRn: hu3S193 Fc mutation H435A | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region | | Authors: | Farrugia, W, Burvenich, I.J.G, Scott, A.M, Ramsland, P.A. | | Deposit date: | 2014-09-25 | | Release date: | 2015-09-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and functional mapping of human IgG1 binding site for FcRn in vivo using human FcRn transgenic mice
To Be Published
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