4XV6
 
 | | CcP gateless cavity | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Fischer, M, Fraser, J.S. | | Deposit date: | 2015-01-26 | | Release date: | 2015-02-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Chembiochem, 16, 2015
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4XV4
 | | CcP gateless cavity | | Descriptor: | 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Fischer, M, Fraser, J.S. | | Deposit date: | 2015-01-26 | | Release date: | 2015-02-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Chembiochem, 16, 2015
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4XVA
 | | Crystal structure of wild type cytochrome c peroxidase | | Descriptor: | BENZIMIDAZOLE, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Fischer, M, Fraser, J.S. | | Deposit date: | 2015-01-26 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Chembiochem, 16, 2015
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7KC5
 | | X-ray structure of Lfa-1 I domain in complex with BMS-68852 collected at 273 K | | Descriptor: | 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, MAGNESIUM ION | | Authors: | Woldeyes, R.A, Hallenbeck, K.K, Pfaff, S.J, Lee, G, Cortez, S.V, Kelly, M.J, Akassoglou, K, Arkin, M.R, Fraser, J.S. | | Deposit date: | 2020-10-05 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
To Be Published
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7KC3
 | | X-ray structure of Lfa-1 I domain collected at 273 K | | Descriptor: | Integrin alpha-L, MAGNESIUM ION | | Authors: | Woldeyes, R.A, Hallenbeck, K.K, Pfaff, S.J, Lee, G, Cortez, S.V, Kelly, M.J, Akassoglou, K, Arkin, M.R, Fraser, J.S. | | Deposit date: | 2020-10-05 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
To Be Published
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7KC6
 | | X-ray structure of Lfa-1 I domain in complex with Lovastatin collected at 273 K | | Descriptor: | Integrin alpha-L, LOVASTATIN, MAGNESIUM ION | | Authors: | Woldeyes, R.A, Hallenbeck, K.K, Pfaff, S.J, Lee, G, Cortez, S.V, Kelly, M.J, Akassoglou, K, Arkin, M.R, Fraser, J.S. | | Deposit date: | 2020-10-05 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
To Be Published
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6B8Z
 | | Multiconformer model of WT PTP1B with BB3 at 273 K | | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, 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: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6B95
 | | 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: | 2022-03-23 | | 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
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6B8T
 | | Multiconformer model of apo WT PTP1B with glycerol at 240 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, 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: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6BAI
 | | 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
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6B8X
 | | Multiconformer model of apo WT PTP1B with glycerol at 278 K | | Descriptor: | GLYCEROL, 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: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6B8E
 | | Multiconformer model of apo WT PTP1B with glycerol at 180 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, 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: | 2017-10-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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8SH8
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form) | | Descriptor: | Papain-like protease nsp3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2023-04-13 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form)
To Be Published
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8SH6
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4KJK
 | | Room Temperature WT DHFR | | Descriptor: | CALCIUM ION, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | van den Bedem, H, Bhabha, G, Yang, K, Wright, P.E, Fraser, J.S. | | Deposit date: | 2013-05-03 | | Release date: | 2013-08-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Automated identification of functional dynamic contact networks from X-ray crystallography.
Nat.Methods, 10, 2013
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8SOV
 | | Proteinase K Multiconformer Model at 353K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-04-30 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.291 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SPL
 | | Proteinase K Multiconformer Model at 343K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-05-03 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SOU
 | | Proteinase K Multiconformer Model at 363K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-04-30 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SQV
 | | Proteinase K Multiconformer Model at 333K | | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-05-04 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SOG
 | | Proteinase K Multiconformer Model at 313K | | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-04-28 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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4KJJ
 | | Cryogenic WT DHFR | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | van den Bedem, H, Bhabha, G, Yang, K, Wright, P.E, Fraser, J.S. | | Deposit date: | 2013-05-03 | | Release date: | 2013-08-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Automated identification of functional dynamic contact networks from X-ray crystallography.
Nat.Methods, 10, 2013
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4KJL
 | | Room Temperature N23PPS148A DHFR | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | van den Bedem, H, Bhabha, G, Yang, K, Wright, P.E, Fraser, J.S. | | Deposit date: | 2013-05-03 | | Release date: | 2013-08-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Automated identification of functional dynamic contact networks from X-ray crystallography.
Nat.Methods, 10, 2013
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7KQP
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) | | Descriptor: | Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQW
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQO
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