PDB: 98078 resultsInfo pagesStatus searchChemie searchBIRD

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5E5F	X-ray structure of the complex between RNase A and compound 4-PF6 ([(PPh3)Au(mi-pbi)Pt(Me)(DMSO)][PF6]), the heterobimetallic derivative obtained in the reaction between the organometallic compound [Pt(pbi)(Me)(DMSO)], pbi=2-(2'-pyridil)benzimidazole (compound 3) and the gold(I) compound [Au(Ph3P)][PF6] Descriptor: ACETATE ION, GOLD ION, Ribonuclease pancreatic, ... Authors: Merlino, A. Deposit date: 2015-10-08 Release date: 2015-12-09 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Cytotoxic properties of a new organometallic platinum(ii) complex and its gold(i) heterobimetallic derivatives. Dalton Trans, 45, 2015
6O9G	Open state GluA2 in complex with STZ and blocked by AgTx-636, after micelle signal subtraction Descriptor: CYCLOTHIAZIDE, GLUTAMIC ACID, Glutamate receptor 2,Voltage-dependent calcium channel gamma-2 subunit, ... Authors: Twomey, E.C, Yelshanskaya, M.V, Vassilevski, A.A, Sobolevsky, A.I. Deposit date: 2019-03-13 Release date: 2019-03-20 Last modified: 2024-11-13 Method: ELECTRON MICROSCOPY (4.8 Å) Cite: Mechanisms of Channel Block in Calcium-Permeable AMPA Receptors. Neuron, 99, 2018
2GGH	The mutant A68C-D72C-NLQ of Deinococcus Radiodurans Nacylamino acid racemase Descriptor: MAGNESIUM ION, N-acylamino acid racemase, N~2~-ACETYL-L-GLUTAMINE Authors: Wang, W.C, Chiu, W.C. Deposit date: 2006-03-24 Release date: 2006-04-11 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structure-Stability-Activity Relationship in Covalently Cross-linked N-Carbamoyl d-Amino acid Amidohydrolase and N-Acylamino acid Racemase. J.Mol.Biol., 359, 2006
3FTY	Leukotriene A4 hydrolase in complex with fragment 3-(benzyloxy)pyridin-2-amine Descriptor: 3-(BENZYLOXY)PYRIDIN-2-AMINE, ACETATE ION, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-13 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
5FSO	MTH1 substrate recognition: Complex with a methylaminopyrimidinedione. Descriptor: 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, ... Authors: Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. Deposit date: 2016-01-06 Release date: 2017-01-18 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.67 Å) Cite: MTH1 Substrate Recognition--An Example of Specific Promiscuity. PLoS ONE, 11, 2016
3MBP	MALTODEXTRIN-BINDING PROTEIN WITH BOUND MALTOTRIOSE Descriptor: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose Authors: Spurlino, J.C, Quiocho, F.A. Deposit date: 1997-06-25 Release date: 1997-12-24 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor. Structure, 5, 1997
7D5C	IleRS in complex with a tRNA site inhibitor Descriptor: (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid, 1,2-ETHANEDIOL, Isoleucine--tRNA ligase, ... Authors: Chen, B, Luo, S, Zhou, H. Deposit date: 2020-09-25 Release date: 2021-02-24 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.895 Å) Cite: Inhibitory mechanism of reveromycin A at the tRNA binding site of a class I synthetase. Nat Commun, 12, 2021
3FUI	Leukotriene A4 hydrolase in complex with N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline Descriptor: IMIDAZOLE, Leukotriene A-4 hydrolase, N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
1DPM	THREE-DIMENSIONAL STRUCTURE OF THE ZINC-CONTAINING PHOSPHOTRIESTERASE WITH BOUND SUBSTRATE ANALOG DIETHYL 4-METHYLBENZYLPHOSPHONATE Descriptor: DIETHYL 4-METHYLBENZYLPHOSPHONATE, FORMIC ACID, PHOSPHOTRIESTERASE, ... Authors: Vanhooke, J.L, Benning, M.M, Raushel, F.M, Holden, H.M. Deposit date: 1996-02-13 Release date: 1997-08-20 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Three-dimensional structure of the zinc-containing phosphotriesterase with the bound substrate analog diethyl 4-methylbenzylphosphonate. Biochemistry, 35, 1996
6DGJ	Cronobacter turicensis RpfR quorum-sensing receptor PAS domain in complex with BDSF Descriptor: (2Z)-dodec-2-enoic acid, RpfR Authors: Waldron, E.J, Neiditch, M.B. Deposit date: 2018-05-17 Release date: 2019-01-02 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.294 Å) Cite: Structural basis of DSF recognition by its receptor RpfR and its regulatory interaction with the DSF synthase RpfF. PLoS Biol., 17, 2019
2GRH	M37V mutant of Scapharca dimeric hemoglobin, with CO bound Descriptor: CARBON MONOXIDE, Globin-1, PROTOPORPHYRIN IX CONTAINING FE Authors: Knapp, J.E, Pahl, R, Srajer, V, Royer Jr, W.E. Deposit date: 2006-04-24 Release date: 2006-05-09 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Allosteric action in real time: Time-resolved crystallographic studies of a cooperative dimeric hemoglobin. Proc.Natl.Acad.Sci.Usa, 103, 2006
3FU5	Leukotriene A4 hydrolase in complex with (5-thiophen-2-ylthiophen-2-yl)methylamine Descriptor: 1-(2,2'-bithiophen-5-yl)methanamine, ACETATE ION, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
5CID	Complex of yeast cytochrome c peroxidase (W191G) bound to o-toluidine with iso-1 cytochrome c Descriptor: 2-methylaniline, Cytochrome c iso-1, Cytochrome c peroxidase, ... Authors: Crane, B.R, Payne, T.M. Deposit date: 2015-07-12 Release date: 2016-08-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.763 Å) Cite: Constraints on the Radical Cation Center of Cytochrome c Peroxidase for Electron Transfer from Cytochrome c. Biochemistry, 55, 2016
2GGJ	The mutant Y218C of Deinococcus Radiodurans N-acylamino acid racemase Descriptor: N-acylamino acid racemase Authors: Wang, W.C, Chiu, W.C. Deposit date: 2006-03-24 Release date: 2006-04-11 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Structure-Stability-Activity Relationship in Covalently Cross-linked N-Carbamoyl d-Amino acid Amidohydrolase and N-Acylamino acid Racemase. J.Mol.Biol., 359, 2006
3MVT	Crystal structure of apo mADA at 2.2A resolution Descriptor: Adenosine deaminase, CHLORIDE ION, GLYCEROL Authors: Niu, W, Shu, Q, Chen, Z, Mathews, S, Di Cera, E, Frieden, C. Deposit date: 2010-05-04 Release date: 2010-10-13 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: The role of Zn2+ on the structure and stability of murine adenosine deaminase. J.Phys.Chem.B, 114, 2010
5SQH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer Descriptor: (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer Descriptor: Non-structural protein 3, methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC Descriptor: 4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894392- (S,S) isomer Descriptor: (1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer Descriptor: Non-structural protein 3, [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X Descriptor: Non-structural protein 3, [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 Descriptor: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

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