PDB: 83343 resultsInfo pagesStatus searchChemie searchBIRD

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5SS9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer Descriptor: (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic 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
5SPK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer Descriptor: 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 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
5U7O	Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-626529 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom Descriptor: 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Pancera, M, Lai, Y.-T, Kwong, P.D. Deposit date: 2016-12-12 Release date: 2017-08-30 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (3.031 Å) Cite: Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529. Nat. Chem. Biol., 13, 2017
5U7M	Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom Descriptor: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Pancera, M, Lai, Y.-T, Kwong, P.D. Deposit date: 2016-12-12 Release date: 2017-08-30 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (3.025 Å) Cite: Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529. Nat. Chem. Biol., 13, 2017
5QQC	Crystal Structure of T. cruzi FPPS after initial refinement with no ligand modelled (structure $n) Descriptor: ACETATE ION, Farnesyl diphosphate synthase, MAGNESIUM ION, ... Authors: Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. Deposit date: 2019-03-14 Release date: 2020-04-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.62 Å) Cite: PanDDA analysis group deposition of ground-state model - FPPS screened against the DSI Fragment Library To Be Published
4DNE	Crystal structure of a triple-mutant of streptavidin in complex with desthiobiotin Descriptor: 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, SULFATE ION, Streptavidin Authors: Panwar, P, Deniaud, A, Pebay-Peyroula, E. Deposit date: 2012-02-08 Release date: 2012-09-26 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Contamination from an affinity column: an encounter with a new villain in the world of membrane-protein crystallization. Acta Crystallogr.,Sect.D, 68, 2012
3W5I	Crystal structure of NfeoB from Gallionella capsiferriformans Descriptor: Ferrous iron transport protein B, SULFATE ION Authors: Deshpande, C.N, McGrath, A.P, Jormakka, M. Deposit date: 2013-01-30 Release date: 2013-04-24 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Structure of an atypical FeoB G-domain reveals a putative domain-swapped dimer. Acta Crystallogr.,Sect.F, 69, 2013
5UFV	Crystal Structure of a Cellulose-active Polysaccharide Monooxygenase from M. thermophila (MtPMO3*) Descriptor: COPPER (II) ION, Glycoside hydrolase family 61 protein Authors: Span, E.A, Deller, M.C, Marletta, M.A. Deposit date: 2017-01-05 Release date: 2017-03-15 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.45 Å) Cite: The Role of the Secondary Coordination Sphere in a Fungal Polysaccharide Monooxygenase. ACS Chem. Biol., 12, 2017
3WA1	Crystal structure of BinB: A receptor binding component of the binary toxin from Lysinibacillus sphaericus Descriptor: BinB protein Authors: Srisucharitpanit, K, Yao, M, Chimnaronk, S, Promdonkoy, B, Boonserm, P, Tanaka, I. Deposit date: 2013-04-22 Release date: 2014-07-02 Last modified: 2014-10-08 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Crystal structure of BinB: A receptor binding component of the binary toxin from Lysinibacillus sphaericus Proteins, 82, 2014
5V2I	Crystal structure of a mutant glycosylasparaginase (G172D) that causes the genetic disease Aspartylglucosaminuria Descriptor: Glycosylasparaginase Authors: Pande, S, Guo, H. Deposit date: 2017-03-04 Release date: 2017-05-17 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.83 Å) Cite: Crystal structure of a mutant glycosylasparaginase shedding light on aspartylglycosaminuria-causing mechanism as well as on hydrolysis of non-chitobiose substrate. Mol. Genet. Metab., 121, 2017
5QSY	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z755044716 Descriptor: Cohesin subunit SA-1, N-ethyl-1H-1,2,3-triazole-4-carboxamide Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.4 Å) Cite: PanDDA analysis group deposition To Be Published
5QSW	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434884 Descriptor: 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (3.03 Å) Cite: PanDDA analysis group deposition To Be Published
5QSQ	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z396380540 Descriptor: Cohesin subunit SA-1, ~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.48 Å) Cite: PanDDA analysis group deposition To Be Published
4DQO	Crystal Structure of PG16 Fab in Complex with V1V2 Region from HIV-1 strain ZM109 Descriptor: 1FD6-V1V2 scaffold ZM109 HIV-1 strain, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PG16 Fab Heavy Chain, ... Authors: Pancera, M, McLellan, J.S, Kwong, P.D. Deposit date: 2012-02-16 Release date: 2013-03-06 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (2.438 Å) Cite: Structural basis for diverse N-glycan recognition by HIV-1-neutralizing V1-V2-directed antibody PG16. Nat.Struct.Mol.Biol., 20, 2013
5QSU	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434926 Descriptor: 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.73 Å) Cite: PanDDA analysis group deposition To Be Published
3WUI	Dimeric horse cytochrome c formed by refolding from molten globule state Descriptor: Cytochrome c, DI(HYDROXYETHYL)ETHER, HEME C, ... Authors: Deshpande, M.S, Parui, P.P, Kamikubo, H, Yamanaka, M, Nagao, S, Komori, H, Kataoka, M, Higuchi, Y, Hirota, S. Deposit date: 2014-04-25 Release date: 2014-07-16 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Formation of domain-swapped oligomer of cytochrome C from its molten globule state oligomer. Biochemistry, 53, 2014
5QSV	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434783 Descriptor: Cohesin subunit SA-1, N-benzyl-1-(4-fluorophenyl)methanamine Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.76 Å) Cite: PanDDA analysis group deposition To Be Published
5QSS	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z33452282 Descriptor: Cohesin subunit SA-1, N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (3.08 Å) Cite: PanDDA analysis group deposition To Be Published
5V3S	Crystal structure of IP-1A from Alcaligenes faecalis at 1.8A resolution Descriptor: Two-component insecticidal protein 16 kDa unit Authors: Yalpani, N, Altier, D, Guan, R, Montelione, G. Deposit date: 2017-03-08 Release date: 2017-06-14 Last modified: 2017-06-21 Method: X-RAY DIFFRACTION (1.8 Å) Cite: An Alcaligenes strain emulates Bacillus thuringiensis producing a binary protein that kills corn rootworm through a mechanism similar to Cry34Ab1/Cry35Ab1. Sci Rep, 7, 2017
5QSR	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z136583524 Descriptor: 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (3.28 Å) Cite: PanDDA analysis group deposition To Be Published
5QSZ	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z1267773786 Descriptor: Cohesin subunit SA-1, N-ethyl-6-methylpyridazin-3-amine Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (3.08 Å) Cite: PanDDA analysis group deposition To Be Published
5QSO	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z466628048 Descriptor: Cohesin subunit SA-1, N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.7 Å) Cite: PanDDA analysis group deposition To Be Published
5QSN	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z1272480091 Descriptor: (2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.66 Å) Cite: PanDDA analysis group deposition To Be Published
5QSP	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434929 Descriptor: 4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.89 Å) Cite: PanDDA analysis group deposition To Be Published
5QST	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2447286438 Descriptor: (3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.58 Å) Cite: PanDDA analysis group deposition To Be Published

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