5QQ5
 
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with PKTTA024495b | | Descriptor: | 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ACETATE ION, Farnesyl diphosphate synthase, ... | | 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: | 2019-03-12 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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4Q8I
 | | Crystal Structure of beta-lactamase from M.tuberculosis covalently complexed with Tebipenem | | Descriptor: | (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Hazra, S, Blanchard, J. | | Deposit date: | 2014-04-27 | | Release date: | 2014-08-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Tebipenem, a new carbapenem antibiotic, is a slow substrate that inhibits the beta-lactamase from Mycobacterium tuberculosis.
Biochemistry, 53, 2014
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4Q93
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4LAY
 | | Crystal Structure Analysis of FKBP52, Complex with I63 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP4, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge.
J.Mol.Biol., 425, 2013
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1O4W
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7JV9
 | | Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | | Authors: | Gibbons, P, Du, X. | | Deposit date: | 2020-08-20 | | Release date: | 2020-09-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020
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5QQU
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1348371854 | | Descriptor: | 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, 5-aminolevulinate synthase, erythroid-specific, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3SQQ
 | | CDK2 in complex with inhibitor RC-3-96 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-07-06 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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5QR8
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z57258487 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7GNT
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-50a80394-2 (Mpro-P3054) | | Descriptor: | 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.561 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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3CEB
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5QTF
 | | T. brucei FPPS in complex with CID 144539 | | Descriptor: | 1-(3-chloro-4-fluorophenyl)methanamine, Farnesyl pyrophosphate synthase, GLYCEROL, ... | | Authors: | Muenzker, L, Petrick, J.K, Schleberger, C, Cornaciu, I, Marquez, J.A, Jahnke, W. | | Deposit date: | 2019-08-09 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | T. brucei FPPS in complex with CID 144539
To Be Published
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7KB2
 | | Putative ankyrin repeat domain-containing protein from Enterobacter cloacae | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ANK_REP_REGION domain-containing protein, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-10-01 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Putative ankyrin repeat domain-containing protein from
Enterobacter cloacae
To Be Published
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7GN2
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-e69ed63d-1 (Mpro-P2273) | | Descriptor: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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4QHZ
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4DXG
 | | Crystal structure of Staphylococcal Superantigen-Like protein 4 complexed with sialyl Lewis X | | Descriptor: | CHLORIDE ION, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-alpha-D-glucopyranose, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID), ... | | Authors: | Hermans, S.J, Baker, H.M, Langley, R.J, Baker, E.N, Fraser, J.F. | | Deposit date: | 2012-02-27 | | Release date: | 2012-09-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and functional properties of staphylococcal superantigen-like protein 4
Infect.Immun., 80, 2012
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3CAK
 | | X-ray structure of WT PTE with ethyl phosphate | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COBALT (II) ION, DIETHYL HYDROGEN PHOSPHATE, ... | | Authors: | Kim, J, Tsai, P.-C, Almo, S.C, Raushel, F.M. | | Deposit date: | 2008-02-20 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase.
Biochemistry, 47, 2008
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6B0K
 | | Crystal structure of Ps i-CgsB C78S in complex with k-carrapentaose | | Descriptor: | 1,2-ETHANEDIOL, 3,6-anhydro-D-galactose, 4-O-sulfo-beta-D-galactopyranose, ... | | Authors: | Hettle, A, Boraston, A.B. | | Deposit date: | 2017-09-14 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The Molecular Basis of Polysaccharide Sulfatase Activity and a Nomenclature for Catalytic Subsites in this Class of Enzyme.
Structure, 26, 2018
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3WCH
 | | The complex structure of HsSQS wtih ligand BPH1237 | | Descriptor: | Squalene synthase, hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate | | Authors: | Shang, N, Li, Q, Ko, T.P, Chan, H.C, Huang, C.H, Ren, F, Zheng, Y, Zhu, Z, Chen, C.C, Guo, R.T. | | Deposit date: | 2013-05-27 | | Release date: | 2014-06-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Squalene synthase as a target for Chagas disease therapeutics.
Plos Pathog., 10, 2014
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3CA2
 | | CRYSTALLOGRAPHIC STUDIES OF INHIBITOR BINDING SITES IN HUMAN CARBONIC ANHYDRASE II. A PENTACOORDINATED BINDING OF THE SCN-ION TO THE ZINC AT HIGH P*H | | Descriptor: | 3-MERCURI-4-AMINOBENZENESULFONAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Eriksson, A.E, Jones, T.A, Liljas, A. | | Deposit date: | 1989-10-02 | | Release date: | 1990-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic studies of inhibitor binding sites in human carbonic anhydrase II: a pentacoordinated binding of the SCN- ion to the zinc at high pH.
Proteins, 4, 1988
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8EC1
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4LGE
 | | Crystal structure of clAP1 BIR3 bound to T3261256 | | Descriptor: | (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Dougan, D.R. | | Deposit date: | 2013-06-27 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
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2WO3
 | | Crystal Structure of the EphA4-ephrinA2 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, EPHRIN TYPE-A RECEPTOR, EPHRIN-A2 | | Authors: | Bowden, T.A, Aricescu, A.R, Nettleship, J.E, Siebold, C, Rahman-Huq, N, Owens, R.J, Stuart, D.I, Jones, E.Y. | | Deposit date: | 2009-07-21 | | Release date: | 2009-10-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Plasticity of Eph-Receptor A4 Facilitates Cross-Class Ephrin Signalling
Structure, 17, 2009
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3CB5
 | | Crystal Structure of the S. pombe Peptidase Homology Domain of FACT complex subunit Spt16 (form A) | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FACT complex subunit spt16 | | Authors: | Stuwe, T, Hothorn, M, Lejeune, E, Bortfeld-Miller, M, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2008-02-21 | | Release date: | 2008-06-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The FACT Spt16 "peptidase" domain is a histone H3-H4 binding module
Proc.Natl.Acad.Sci.USA, 105, 2008
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3RPV
 | | CDK2 in complex with inhibitor RC-2-88 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-04-27 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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