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6ROW
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BU of 6row by Molmil
Haemonchus galactose containing glycoprotein complex
Descriptor: Cysteine Protease, Parasite pepsinogen, Putative zinc metallopeptidase
Authors:Scarff, C.A, Thompson, R.F, Newlands, G.F.J, Jamson, H, Kennaway, C, da Silva, V.J, Rabelo, E.M, Song, C.F, Trinick, J, Smith, W.D, Muench, S.P.
Deposit date:2019-05-13
Release date:2020-03-25
Last modified:2020-04-22
Method:ELECTRON MICROSCOPY (4.5 Å)
Cite:Structure of the protective nematode protease complex H-gal-GP and its conservation across roundworm parasites.
Plos Pathog., 16, 2020
6RXG
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BU of 6rxg by Molmil
Crystal Structure of Bifidobacterium longum Multiple Inositol Polyphosphate Phosphatase Complex with Phosphate
Descriptor: Histidine acid phosphatase, PHOSPHATE ION, ZINC ION
Authors:Zietek, M.A.Z, Brearley, C.A, Hemmings, A.M.
Deposit date:2019-06-07
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Snapshots during the catalytic cycle of a histidine acid phytase reveal an induced-fit structural mechanism.
J.Biol.Chem., 295, 2020
6T2R
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BU of 6t2r by Molmil
Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown
Descriptor: Beta-glycosidase, SULFATE ION
Authors:Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N.
Deposit date:2019-10-09
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
6T2S
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BU of 6t2s by Molmil
Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown
Descriptor: Glycoside hydrolase family 16 protein, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose
Authors:Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N.
Deposit date:2019-10-09
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
6TIW
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BU of 6tiw by Molmil
Human kinesin-5 motor domain in the GSK state bound to microtubules (Conformation 2)
Descriptor: 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one, Kinesin-like protein KIF11, MAGNESIUM ION, ...
Authors:Pena, A, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M.
Deposit date:2019-11-22
Release date:2020-03-04
Last modified:2020-07-08
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
8DJF
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BU of 8djf by Molmil
Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound tetrahedral intermediate
Descriptor: (5S)-5-methyloxolane-2,2-diol, CALCIUM ION, Gluconolactonase, ...
Authors:Bingman, C.A, Hall, B.W, Smith, R.W, Fox, B.G, Donohue, T.J.
Deposit date:2022-06-30
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A broad specificity beta-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including gamma-valerolactone.
J.Biol.Chem., 299, 2022
8DJZ
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BU of 8djz by Molmil
Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound product
Descriptor: (4R)-4-hydroxypentanoic acid, CALCIUM ION, Gluconolactonase, ...
Authors:Bingman, C.A, Hall, B.W, Smith, R.W, Fox, B.G, Donohue, T.J.
Deposit date:2022-07-01
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A broad specificity beta-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including gamma-valerolactone.
J.Biol.Chem., 299, 2022
8DSU
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BU of 8dsu by Molmil
Crystal Structure of SARS CoV-2 Mpro with Pfizer Intravenous Inhibitor PF-00835231
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2022-07-22
Release date:2023-03-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
8D3G
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BU of 8d3g by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 6-chloroquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 6-chloroquinolin-4-amine, Apoptosis-inducing factor 1, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3J
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BU of 8d3j by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 6-fluoro-2-methylquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 6-fluoro-2-methylquinolin-4-amine, Apoptosis-inducing factor 1, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3O
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BU of 8d3o by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 8-methoxyquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 8-methoxyquinolin-4-amine, Apoptosis-inducing factor (AIF), ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3E
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BU of 8d3e by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 6-fluoroquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 6-fluoroquinolin-4-amine, Apoptosis-inducing factor 1, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3H
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BU of 8d3h by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 7-chloroquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 7-chloroquinolin-4-amine, Apoptosis-inducing factor 1, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3I
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BU of 8d3i by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with quinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, Apoptosis-inducing factor 1, mitochondrial, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3N
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BU of 8d3n by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 7-chloroquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 7-chloroquinolin-4-amine, Apoptosis-inducing factor 1, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8D3K
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BU of 8d3k by Molmil
Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 8-fluoro-2-methylquinolin-4-amine
Descriptor: 1,2-ETHANEDIOL, 8-fluoro-2-methylquinolin-4-amine, Apoptosis-inducing factor 1, ...
Authors:Brosey, C.A, Tainer, J.A.
Deposit date:2022-06-01
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
To Be Published
8DT9
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BU of 8dt9 by Molmil
Crystal Structure of SARS CoV-2 Mpro mutant L141R with Pfizer Intravenous Inhibitor PF-00835231
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2022-07-25
Release date:2024-02-07
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024
8E77
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BU of 8e77 by Molmil
rystal structure of Pcryo_0616, the aminotransferase required to synthesize UDP-N-acetyl-3-amino-D-glucosaminuronic acid (UDP-GlcNAc3NA), incomplete with its external aldimine reaction intermediate
Descriptor: (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name), 1,2-ETHANEDIOL, DegT/DnrJ/EryC1/StrS aminotransferase, ...
Authors:Hofmeister, D.L, Seltzner, C.A, Bockhaus, N.J, Thoden, J.B, Holden, H.M.
Deposit date:2022-08-23
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1 Å)
Cite:Investigation of the enzymes required for the biosynthesis of 2,3-diacetamido-2,3-dideoxy-d-glucuronic acid in Psychrobacter cryohalolentis K5 T.
Protein Sci., 32, 2023
8E75
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BU of 8e75 by Molmil
Crystal structure of Pcryo_0616, the aminotransferase required to synthesize UDP-N-acetyl-3-amino-D-glucosaminuronic acid (UDP-GlcNAc3NA)
Descriptor: 1,2-ETHANEDIOL, DegT/DnrJ/EryC1/StrS aminotransferase, SODIUM ION
Authors:Hofmeister, D.L, Seltzner, C.A, Bockhaus, N.J, thoden, J.B, Holden, H.M.
Deposit date:2022-08-23
Release date:2022-11-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Investigation of the enzymes required for the biosynthesis of 2,3-diacetamido-2,3-dideoxy-d-glucuronic acid in Psychrobacter cryohalolentis K5 T.
Protein Sci., 32, 2023
8E62
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BU of 8e62 by Molmil
STRUCTURE OF Pcryo_0615 from Psychrobacter cryohalolentis, an N-acetyltransferase required to produce Diacetamido-2,3-dideoxy-D-glucuronic acid
Descriptor: (2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydro-2H-pyran-2-carboxylic acid, COENZYME A, SODIUM ION, ...
Authors:Hofmeister, D.L, Bockhaus, N.J, Seltzner, C.A, Thoden, J.B, Holden, H.M.
Deposit date:2022-08-22
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Investigation of the enzymes required for the biosynthesis of 2,3-diacetamido-2,3-dideoxy-d-glucuronic acid in Psychrobacter cryohalolentis K5 T.
Protein Sci., 32, 2023
8EB2
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BU of 8eb2 by Molmil
Structure of HLA-A*02:01 in complex with NY-ESO-1 peptide and PA2.1 Fab
Descriptor: Beta-2-microglobulin, HLA-A*02:01 alpha chain, NY-ESO-1 peptide, ...
Authors:Jette, C.A, West, A.P.
Deposit date:2022-08-30
Release date:2022-11-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:HLA-A∗02-gated safety switch for cancer therapy has exquisite specificity for its allelic target antigen.
Mol Ther Oncolytics, 27, 2022
8E7N
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BU of 8e7n by Molmil
Crystal structure of beluga whale Gammacoronavirus SW1 Mpro with GC-376 captured in two conformational states
Descriptor: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, GLYCEROL, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2022-08-24
Release date:2023-03-29
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
8E7C
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BU of 8e7c by Molmil
Crystal Structure of Porcine Deltacoronavirus (HKU-15) Mpro with Pfizer Intravenous Inhibitor PF-00835231
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Main Protease, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2022-08-23
Release date:2023-03-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
8E7T
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BU of 8e7t by Molmil
Crystal structure of Middle East respiratory syndrome coronavirus (MERS-CoV) 3CL protease inactive mutant C148A
Descriptor: 3C-Like Protease, GLYCEROL, SODIUM ION
Authors:Shaqra, A.M, Zvornicanin, S.N, Schiffer, C.A.
Deposit date:2022-08-24
Release date:2023-08-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of Middle East respiratory syndrome coronavirus (MERS-CoV) 3CL protease inactive mutant C148A
To Be Published
8E4W
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BU of 8e4w by Molmil
Crystal Structure of SARS CoV-2 Mpro mutant N142P with Pfizer Intravenous Inhibitor PF-00835231
Descriptor: 3C-like proteinase nsp5, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2022-08-19
Release date:2024-02-07
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024

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PDB entries from 2024-05-08

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