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4COH
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BU of 4coh by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor
Descriptor: 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M.
Deposit date:2014-01-28
Release date:2014-04-02
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives
Chembiochem, 15, 2014
4UQH
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BU of 4uqh by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.
Descriptor: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ...
Authors:Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M.
Deposit date:2014-06-23
Release date:2014-08-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
4UVR
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BU of 4uvr by Molmil
Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51
Descriptor: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ...
Authors:Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M.
Deposit date:2014-08-08
Release date:2014-11-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
7XKW
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BU of 7xkw by Molmil
The 3D strcuture of (-)-cyperene synthase with substrate analogue FSPP
Descriptor: (-)-cyperene synthase, MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE
Authors:Yu, S.S, Zhu, P, Liu, Y.B, Ma, S.G, Ye, D, Shao, Y.Z, Li, W.R, Cui, Z.J.
Deposit date:2022-04-20
Release date:2023-10-25
Last modified:2024-04-03
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Characterization and Engineering of Two Highly Paralogous Sesquiterpene Synthases Reveal a Regioselective Reprotonation Switch.
Angew.Chem.Int.Ed.Engl., 63, 2024
2ACP
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BU of 2acp by Molmil
Crystal structure of nitrophorin 2 aqua complex
Descriptor: Nitrophorin 2, PROTOPORPHYRIN IX CONTAINING FE
Authors:Weichsel, A, Berry, R.E, Walker, F.A, Montfort, W.R.
Deposit date:2005-07-19
Release date:2006-06-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structures, ligand induced conformational change and heme deformation in complexes of nitrophorin 2, a nitric oxide transport protein from rhodnius prolixus
To be Published
2XF2
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BU of 2xf2 by Molmil
PVC-AT
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-AMINO-1,2,4-TRIAZOLE, CALCIUM ION, ...
Authors:Borovik, A, Melik-Adamyan, W.R.
Deposit date:2010-05-20
Release date:2010-06-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Investigation of Penicillium Vitale Catalase Inhibited by Aminotriazole
Crystallography Reports, 56, 2011
2A3F
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BU of 2a3f by Molmil
Crystal structure of nitrophorin 2 aqua complex
Descriptor: Nitrophorin 2, PROTOPORPHYRIN IX CONTAINING FE
Authors:Weichsel, A, Berry, R.E, Walker, F.A, Montfort, W.R.
Deposit date:2005-06-24
Release date:2006-06-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structures, ligand induced conformational change and heme deformation in complexes of nitrophorin 2, a nitric oxide transport protein from rhodnius prolixus.
To be Published
2AL0
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BU of 2al0 by Molmil
Crystal structure of nitrophorin 2 ferrous aqua complex
Descriptor: CITRIC ACID, Nitrophorin 2, PROTOPORPHYRIN IX CONTAINING FE
Authors:Weichsel, A, Berry, R.E, Walker, F.A, Montfort, W.R.
Deposit date:2005-08-04
Release date:2006-07-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structures, ligand induced conformational change and heme deformation in complexes of nitrophorin 2, a nitric oxide transport protein from rhodnius prolixus
To be Published
1HBZ
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BU of 1hbz by Molmil
Catalase from Micrococcus lysodeikticu
Descriptor: CATALASE, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Murshudov, G.N, Grebenko, A.I, Barynin, V.V, Braningen, J, Wilson, K.S, Dauter, Z, Melik-Adamyan, W.R.
Deposit date:2001-04-24
Release date:2001-05-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Three-Dimensional Structure of Catalase from Micrococcus Lysodeikticus at 1.5A Resolution
FEBS Lett., 312, 1992
1GWE
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BU of 1gwe by Molmil
Atomic resolution structure of Micrococcus Lysodeikticus catalase
Descriptor: Catalase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Murshudov, G.N, Grebenko, A.I, Brannigan, J.A, Antson, A.A, Barynin, V.V, Dodson, G.G, Dauter, Z, Wilson, K.S, Melik-Adamyan, W.R.
Deposit date:2002-03-15
Release date:2002-04-26
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (0.88 Å)
Cite:The Structures of Micrococcus Lysodeikticus Catalase, its Ferryl Intermediate (Compound II) and Nadph Complex.
Acta Crystallogr.,Sect.D, 58, 2002
1GWH
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BU of 1gwh by Molmil
Atomic resolution structure of Micrococcus Lysodeikticus catalase complexed with NADPH
Descriptor: ACETATE ION, Catalase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Murshudov, G.N, Grebenko, A.I, Brannigan, J.A, Antson, A.A, Barynin, V.V, Dodson, G.G, Dauter, Z, Wilson, K.S, Melik-Adamyan, W.R.
Deposit date:2002-03-15
Release date:2002-03-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:The Structures of Micrococcus Lysodeikticus Catalase, its Ferryl Intermediate (Compound II) and Nadph Complex.
Acta Crystallogr.,Sect.D, 58, 2002
4CAT
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BU of 4cat by Molmil
THREE-DIMENSIONAL STRUCTURE OF CATALASE FROM PENICILLIUM VITALE AT 2.0 ANGSTROMS RESOLUTION
Descriptor: CATALASE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Vainshtein, B.K, Melik-Adamyan, W.R, Barynin, V.V, Vagin, A.A, Grebenko, A.I.
Deposit date:1983-02-24
Release date:1983-09-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Three-dimensional structure of catalase from Penicillium vitale at 2.0 A resolution.
J.Mol.Biol., 188, 1986
7PZJ
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BU of 7pzj by Molmil
Structure of a bacteroidetal polyethylene terephthalate (PET) esterase
Descriptor: Lipase, POTASSIUM ION
Authors:Zang, H, Dierkes, R, Perez-Garcia, P, Weigert, S, Sternagel, S, Hallam, S.J, Applegate, V, Schumacher, J, Schott, T, Pleiss, J, Almeida, A, Hoecker, B, Smits, S.H, Schmitz, R.A, Chow, J, Streit, W.R.
Deposit date:2021-10-12
Release date:2022-03-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Bacteroidetes Aequorivita sp. and Kaistella jeonii Produce Promiscuous Esterases With PET-Hydrolyzing Activity.
Front Microbiol, 12, 2021
7R51
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BU of 7r51 by Molmil
Structure of P. gingivalis DPP11 in complex with the dipeptide Arg-Asp
Descriptor: ARG-ASP, Asp/Glu-specific dipeptidyl-peptidase
Authors:Tham, C.T, Coker, J.A, Foster, W.R, Ohara-Nemoto, Y, Nemoto, T.K, Yue, W.W, Bountra, C, Bezerra, G.A.
Deposit date:2022-02-09
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.808 Å)
Cite:Structure of P. gingivalis DPP11 in complex with the dipeptide Arg-Asp
To Be Published
4UBP
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BU of 4ubp by Molmil
STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOHYDROXAMIC ACID AT 1.55 A RESOLUTION
Descriptor: ACETOHYDROXAMIC ACID, NICKEL (II) ION, PROTEIN (UREASE (CHAIN A)), ...
Authors:Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S.
Deposit date:1999-02-25
Release date:2000-03-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The complex of Bacillus pasteurii urease with acetohydroxamate anion from X-ray data at 1.55 A resolution.
J.Biol.Inorg.Chem., 5, 2000
4W8Q
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BU of 4w8q by Molmil
Crystal structure of truncated hemolysin A from P. mirabilis at 1.4 Angstroms resolution
Descriptor: Hemolysin
Authors:Novak, W.R.P, Glasgow, E, Thompson, J.R, Weaver, T.M.
Deposit date:2014-08-26
Release date:2015-07-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.428 Å)
Cite:Proteolysis of truncated hemolysin A yields a stable dimerization interface.
Acta Crystallogr F Struct Biol Commun, 73, 2017
6HG8
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BU of 6hg8 by Molmil
Crystal structure of the R460G disease-causing mutant of the human dihydrolipoamide dehydrogenase.
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, mitochondrial, ...
Authors:Ambrus, A, Szabo, E, Weichsel, A, Bui, D, Wilk, P, Torocsik, B, Weiss, M.S, Montfort, W.R, Jordan, F, Adam-Vizi, V.
Deposit date:2018-08-22
Release date:2019-09-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystal structure of the R460G disease-causing mutant of the human dihydrolipoamide dehydrogenase.
To Be Published
3M9J
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BU of 3m9j by Molmil
Crystal structure of human thioredoxin C69/73S double mutant, reduced form
Descriptor: Thioredoxin
Authors:Weichsel, A, Montfort, W.R.
Deposit date:2010-03-22
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal structure of human thioredoxin revealing an unraveled helix and exposed S-nitrosation site.
Protein Sci., 19, 2010
6HRG
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BU of 6hrg by Molmil
Structure of Igni18, a novel metallo hydrolase from the hyperthermophilic archaeon Ignicoccus hospitalis KIN4/I
Descriptor: PHOSPHATE ION, POTASSIUM ION, UPF0173 metal-dependent hydrolase Igni_1254, ...
Authors:Smits, S.H, Streit, W.R, Jaeger, K.E, Hoeppner, A.
Deposit date:2018-09-26
Release date:2019-10-09
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:A promiscuous ancestral enzyme ́s structure unveils protein variable regions of the highly diverse metallo-beta-lactamase family.
Commun Biol, 4, 2021
3M9K
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BU of 3m9k by Molmil
Crystal structure of human thioredoxin C69/73S double-mutant, oxidized form
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, SULFATE ION, Thioredoxin
Authors:Weichsel, A, Montfort, W.R.
Deposit date:2010-03-22
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of human thioredoxin revealing an unraveled helix and exposed S-nitrosation site.
Protein Sci., 19, 2010
4GRJ
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BU of 4grj by Molmil
Crystal structure of nitrophorin 4 triple mutant complex with NO
Descriptor: NITRIC OXIDE, Nitrophorin-4, PHOSPHATE ION, ...
Authors:Weichsel, A, Issaian, A.V, Montfort, W.R.
Deposit date:2012-08-24
Release date:2013-08-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Crystal structures of nitrophorin 4 triple mutant
To be Published
3RKR
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BU of 3rkr by Molmil
Crystal structure of a metagenomic short-chain oxidoreductase (SDR) in complex with NADP
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, Short chain oxidoreductase
Authors:Mayerhofer, H, Bijtenhoorn, P, Streit, W.R, Mueller-Dieckmann, J.
Deposit date:2011-04-18
Release date:2011-11-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:A novel metagenomic short-chain dehydrogenase/reductase attenuates Pseudomonas aeruginosa biofilm formation and virulence on Caenorhabditis elegans.
Plos One, 6, 2011
3RI0
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BU of 3ri0 by Molmil
Epitope backbone grafting by computational design for improved presentation of linear epitopes on scaffold proteins
Descriptor: BB_2cx5_001, GLYCEROL, SULFATE ION
Authors:Azoitei, M.L, Ban, Y.A, Julien, J.P, Bryson, S, Schroeter, A, Kalyuzhniy, O, Porter, J.R, Adachi, Y, Baker, D, Szabo, E, Pai, E.F, Schief, W.R.
Deposit date:2011-04-12
Release date:2011-11-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Computational design of high-affinity epitope scaffolds by backbone grafting of a linear epitope.
J.Mol.Biol., 415, 2012
3RDZ
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BU of 3rdz by Molmil
Crystal Structure of rBTI-trypsin complex at 2.26 angstrom resolution
Descriptor: BWI-1=PROTEASE inhibitor/trypsin inhibitor, CALCIUM ION, Cationic trypsin
Authors:Wang, L.F, Li, M, Chang, W.R.
Deposit date:2011-04-02
Release date:2011-07-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.262 Å)
Cite:Conformational Changes of rBTI from Buckwheat upon Binding to Trypsin: Implications for the Role of the P(8)' Residue in the Potato Inhibitor I Family
Plos One, 6, 2011
3RIJ
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BU of 3rij by Molmil
Epitope backbone grafting by computational design for improved presentation of linear epitopes on scaffold proteins
Descriptor: GLYCEROL, SC_2cx5
Authors:Azoitei, M.L, Ban, Y.A, Julien, J.P, Bryson, S, Schroeter, A, Kalyuzhniy, O, Porter, J.R, Adachi, Y, Baker, D, Szabo, E, Pai, E.F, Schief, W.R.
Deposit date:2011-04-13
Release date:2011-11-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Computational design of high-affinity epitope scaffolds by backbone grafting of a linear epitope.
J.Mol.Biol., 415, 2012

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