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PDB: 1028 results
7H8K
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BU of 7h8k by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203)
Descriptor: 1-methyl-1H-benzimidazol-2-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-04-26
Release date:2024-05-29
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H90
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Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337)
Descriptor: 1-benzofuran-2-sulfonamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-04-26
Release date:2024-05-29
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7HIG
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BU of 7hig by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HII
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BU of 7hii by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-HYDROXY-BENZOIC ACID METHYL ESTER, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIK
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BU of 7hik by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-HYDROXY-BENZOIC ACID METHYL ESTER, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIA
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BU of 7hia by Molmil
Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182)
Descriptor: (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
7HIB
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BU of 7hib by Molmil
Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
7HIH
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BU of 7hih by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIC
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BU of 7hic by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483)
Descriptor: (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HID
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BU of 7hid by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIE
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BU of 7hie by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488)
Descriptor: (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione, (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIF
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BU of 7hif by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIJ
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BU of 7hij by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:2024-10-02
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
1KEZ
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BU of 1kez by Molmil
Crystal Structure of the Macrocycle-forming Thioesterase Domain of Erythromycin Polyketide Synthase (DEBS TE)
Descriptor: ERYTHRONOLIDE SYNTHASE
Authors:Tsai, S.-C, Miercke, L.J.W, Krucinski, J, Gokhale, R, Chen, J.C.-H, Foster, P.G, Cane, D.E, Khosla, C, Stroud, R.M.
Deposit date:2001-11-19
Release date:2002-01-09
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the macrocycle-forming thioesterase domain of the erythromycin polyketide synthase: versatility from a unique substrate channel.
Proc.Natl.Acad.Sci.USA, 98, 2001
1OSF
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BU of 1osf by Molmil
Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN, ACETIC ACID, ...
Authors:Jez, J.M, Chen, J.C.-H, Rastelli, G, Stroud, R.M, Santi, D.V.
Deposit date:2003-03-19
Release date:2003-05-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90
Chem.Biol., 10, 2003
2NUB
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BU of 2nub by Molmil
Structure of Aquifex aeolicus Argonuate
Descriptor: Argonaute
Authors:Rashid, U.J, Paterok, D, Koglin, A, Gohlke, H, Piehler, J, Chen, J.C.-H.
Deposit date:2006-11-09
Release date:2007-02-06
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure of Aquifex aeolicus argonaute highlights conformational flexibility of the PAZ domain as a potential regulator of RNA-induced silencing complex function.
J.Biol.Chem., 282, 2007
4FC1
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BU of 4fc1 by Molmil
Ultra-high resolution neutron structure of crambin at room-temperature
Descriptor: Crambin
Authors:Kovalevsky, A.Y, Chen, J.C.-H.
Deposit date:2012-05-23
Release date:2012-09-19
Last modified:2018-06-06
Method:NEUTRON DIFFRACTION (1.1 Å)
Cite:Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography.
Proc.Natl.Acad.Sci.USA, 109, 2012
5VG1
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BU of 5vg1 by Molmil
Neutron crystallographic structure of a Jonesia denitrificans lytic polysaccharide monooxygenase
Descriptor: COPPER (II) ION, Chitinase, PEROXIDE ION
Authors:Bacik, J.-P, Unkefer, C.J, Chen, J.C.H.
Deposit date:2017-04-10
Release date:2017-05-24
Last modified:2024-10-30
Method:NEUTRON DIFFRACTION (2.1 Å)
Cite:Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation.
Biochemistry, 56, 2017
5VG0
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BU of 5vg0 by Molmil
Room temperature X-ray crystallographic structure of a Jonesia denitrificans lytic polysaccharide monooxygenase at 1.1 angstrom resolution.
Descriptor: COPPER (II) ION, Chitinase, PEROXIDE ION
Authors:Bacik, J.-P, Unkefer, C.J, Chen, J.C.H.
Deposit date:2017-04-10
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation.
Biochemistry, 56, 2017
6LN1
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BU of 6ln1 by Molmil
A natural inhibitor of DYRK1A for treatment of diabetes mellitus
Descriptor: 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C.
Deposit date:2019-12-28
Release date:2021-10-06
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
3G80
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BU of 3g80 by Molmil
Nodamura virus protein b2, RNA-binding domain
Descriptor: Protein B2
Authors:Korber, S, Shaik Syed Ali, P, Chen, J.C.
Deposit date:2009-02-11
Release date:2010-01-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of the RNA-Binding Domain of Nodamura Virus Protein B2, a Suppressor of RNA Interference.
Biochemistry, 48, 2009
3BYC
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BU of 3byc by Molmil
Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H
Descriptor: CALCIUM ION, Diisopropyl-fluorophosphatase
Authors:Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H.
Deposit date:2008-01-15
Release date:2009-01-27
Last modified:2024-02-21
Method:NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION
Cite:Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement.
Proc.Natl.Acad.Sci.Usa, 106, 2009
8W7R
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BU of 8w7r by Molmil
H. walsbyi bacteriorhodopsin mutant - W94F
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Bacteriorhodopsin-I, GLYCEROL, ...
Authors:Li, G.Y, Chen, J.C, Yang, C.S.
Deposit date:2023-08-31
Release date:2024-10-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.503 Å)
Cite:Crystal structure of H. walsbyi bacteriorhodopsin mutant - W94F at 2.38 Angstroms resolution.
To Be Published
2GVX
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BU of 2gvx by Molmil
Structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N175D
Descriptor: CALCIUM ION, diisopropyl fluorophosphatase
Authors:Blum, M.-M, Lohr, F, Richardt, A, Ruterjans, H, Chen, J.C.-H.
Deposit date:2006-05-03
Release date:2006-09-19
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Binding of a Designed Substrate Analogue to Diisopropyl Fluorophosphatase: Implications for the Phosphotriesterase Mechanism
J.Am.Chem.Soc., 128, 2006
3KGG
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BU of 3kgg by Molmil
X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): Perdeuteration of proteins for neutron diffraction
Descriptor: CALCIUM ION, Diisopropyl-fluorophosphatase
Authors:Blum, M.-M, Tomanicek, S.J, John, H, Hanson, B.L, terjans, H.R, Schoenborn, B.P, Langan, P, Chen, J.C.-H.
Deposit date:2009-10-29
Release date:2010-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): perdeuteration of proteins for neutron diffraction.
Acta Crystallogr.,Sect.F, 66, 2010

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PDB entries from 2024-11-06

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