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5QPQ
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BU of 5qpq by Molmil
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000631a
Descriptor: ACETATE ION, Farnesyl diphosphate synthase, SULFATE 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:2019-03-12
Release date:2020-04-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
5QQ8
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BU of 5qq8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000563a
Descriptor: 3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione, 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 (1.62 Å)
Cite:PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
4N08
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BU of 4n08 by Molmil
Structure of Trypanosoma brucei brucei adenosine kinase (apo)
Descriptor: Adenosine kinase
Authors:Timm, J, Wilson, K.S.
Deposit date:2013-10-01
Release date:2014-01-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structures of adenosine kinase from Trypanosoma brucei brucei.
Acta Crystallogr F Struct Biol Commun, 70, 2014
4DVH
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BU of 4dvh by Molmil
Crystal structure of Trypanosoma cruzi mitochondrial iron superoxide dismutase
Descriptor: FE (III) ION, Superoxide dismutase
Authors:Larrieux, N, Buschiazzo, A.
Deposit date:2012-02-23
Release date:2013-03-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural and Molecular Basis of the Peroxynitrite-mediated Nitration and Inactivation of Trypanosoma cruzi Iron-Superoxide Dismutases (Fe-SODs) A and B: DISPARATE SUSCEPTIBILITIES DUE TO THE REPAIR OF TYR35 RADICAL BY CYS83 IN Fe-SODB THROUGH INTRAMOLECULAR ELECTRON TRANSFER.
J.Biol.Chem., 289, 2014
5V6V
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BU of 5v6v by Molmil
Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C
Descriptor: 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ...
Authors:McGregor, L.M, Jenkins, M, Kerwin, C, Burke, J.E, Shokat, K.M.
Deposit date:2017-03-17
Release date:2017-06-28
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes.
Biochemistry, 56, 2017
6CHP
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BU of 6chp by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate
Descriptor: Phosphopantetheine adenylyltransferase, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6N9P
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BU of 6n9p by Molmil
Discovery of affinity-based probes for Btk occupancy assay
Descriptor: N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide, Tyrosine-protein kinase BTK
Authors:Mochalkin, I.
Deposit date:2018-12-03
Release date:2019-02-06
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery of Affinity-Based Probes for Btk Occupancy Assays.
ChemMedChem, 14, 2019
1YS3
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BU of 1ys3 by Molmil
Crystal Structure of the ATP binding domain of PrrB from Mycobacterium Tuberculosis
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Sensor-type histidine kinase prrB
Authors:Nowak, E, Panjikar, S, Tucker, P, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
Deposit date:2005-02-07
Release date:2005-07-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of ATP binding domain of Hidtidine Kinase from MTB
To be Published
5EQC
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BU of 5eqc by Molmil
Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2015-11-12
Release date:2016-02-24
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site
To Be Published
7YY0
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BU of 7yy0 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with 4'-phosphopantetheine
Descriptor: 4'-PHOSPHOPANTETHEINE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.745 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY1
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BU of 7yy1 by Molmil
Mycobacterium abscessus Phosphopantetheine adenylyltransferase ternary complex with 4'-phosphopantetheine & non-hydrolyzable ATP analogue (AMPCPP)
Descriptor: 4'-PHOSPHOPANTETHEINE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY8
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BU of 7yy8 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12
Descriptor: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid, 3-(INDOL-3-YL) LACTATE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.516 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
5NAH
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BU of 5nah by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
Descriptor: 3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
Authors:Rowland, P.
Deposit date:2017-02-27
Release date:2017-06-21
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
6UVJ
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BU of 6uvj by Molmil
Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
Authors:Johnson, J.A, Pomerantz, W.C.K.
Deposit date:2019-11-02
Release date:2020-01-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Acs Med.Chem.Lett., 10, 2019
5BSJ
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BU of 5bsj by Molmil
Crystal structure of S63A mutant of human macrophage migration inhibitory factor
Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
Authors:Pantouris, G, Lolis, E.
Deposit date:2015-06-02
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of S63A mutant of human macrophage migration inhibitory factor
To Be Published
5BS9
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BU of 5bs9 by Molmil
Crystal structure of N109A mutant of human macrophage migration inhibitory factor
Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
Authors:Pantouris, G, Lolis, E.
Deposit date:2015-06-01
Release date:2015-09-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:An Analysis of MIF Structural Features that Control Functional Activation of CD74.
Chem.Biol., 22, 2015
2G4R
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BU of 2g4r by Molmil
anomalous substructure of MogA
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, molybdopterin biosynthesis Mog protein
Authors:Mueller-Dieckmann, C, Weiss, M.S.
Deposit date:2006-02-22
Release date:2007-02-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:On the routine use of soft X-rays in macromolecular crystallography. Part IV. Efficient determination of anomalous substructures in biomacromolecules using longer X-ray wavelengths.
Acta Crystallogr.,Sect.D, 63, 2007
5KAM
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BU of 5kam by Molmil
Trypanosome brucei Hypoxanthine-guanine phosphoribosyltranferase in complex with Inosine 5' monophosphate
Descriptor: Hypoxanthine-guanine phosphoribosyltransferase, INOSINIC ACID, MAGNESIUM ION, ...
Authors:Teran, D, Guddat, L.
Deposit date:2016-06-01
Release date:2016-11-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.481 Å)
Cite:Crystal structures and inhibition of Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase.
Sci Rep, 6, 2016
6BAI
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BU of 6bai by Molmil
Multiconformer model of apo K197C PTP1B at 100 K
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
Deposit date:2017-10-12
Release date:2018-06-20
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
4FER
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BU of 4fer by Molmil
Crystal structure of Bacillus Subtilis expansin (EXLX1) in complex with cellohexaose
Descriptor: ACETIC ACID, Expansin-yoaJ, GLYCEROL, ...
Authors:Georgelis, N, Yennawar, N.H, Cosgrove, D.J.
Deposit date:2012-05-30
Release date:2012-08-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.099 Å)
Cite:Structural basis for entropy-driven cellulose binding by a type-A cellulose-binding module (CBM) and bacterial expansin.
Proc.Natl.Acad.Sci.USA, 109, 2012
6B95
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BU of 6b95 by Molmil
Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide, Tyrosine-protein phosphatase non-receptor type 1
Authors:Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
Deposit date:2017-10-10
Release date:2018-06-20
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
1RDP
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BU of 1rdp by Molmil
Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV3
Descriptor: 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, TRIETHYLENE GLYCOL, ...
Authors:Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
Deposit date:2003-11-05
Release date:2004-10-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
1RF2
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BU of 1rf2 by Molmil
Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV4
Descriptor: 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, TRIETHYLENE GLYCOL, ...
Authors:Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
Deposit date:2003-11-07
Release date:2004-10-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
1RD9
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BU of 1rd9 by Molmil
Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV2
Descriptor: 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HEXAETHYLENE GLYCOL, ...
Authors:Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E.
Deposit date:2003-11-05
Release date:2004-10-26
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
7EDZ
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BU of 7edz by Molmil
Crystal Structure of human PPCS in complex with P-HoPan and AMPPNP
Descriptor: 4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid, GLYCEROL, MAGNESIUM ION, ...
Authors:Sharma, N, Mostert, K.J, Strauss, E, Anand, R.
Deposit date:2021-03-17
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Coenzyme A Level Modulator Hopantenate (HoPan) Inhibits Phosphopantotenoylcysteine Synthetase Activity.
Acs Chem.Biol., 16, 2021

238895

數據於2025-07-16公開中

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