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5JS3
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BU of 5js3 by Molmil
Thermolysin in complex with JC114.
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
Deposit date:2016-05-07
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JSS
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BU of 5jss by Molmil
Thermolysin in complex with JC149.
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5M43
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BU of 5m43 by Molmil
Crystal structure of Yvh1 phosphatase domain from Chaetomium thermophilum
Descriptor: GLYCEROL, NITRATE ION, Putative uncharacterized protein
Authors:Ahmed, Y.L, Sinning, I.
Deposit date:2016-10-18
Release date:2016-11-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.646 Å)
Cite:Interaction network of the ribosome assembly machinery from a eukaryotic thermophile.
Protein Sci., 26, 2017
5MVC
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BU of 5mvc by Molmil
Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds
Descriptor: 4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide, ACETATE ION, CHLORIDE ION, ...
Authors:Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R.
Deposit date:2017-01-16
Release date:2017-03-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds.
Eur J Med Chem, 129, 2017
7S8H
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BU of 7s8h by Molmil
Structure of Lassa virus glycoprotein bound to Fab 18.5C and Fab 36.1F
Descriptor: 18.5C Fab Heavy Chain, 18.5C Fab Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Hastie, K.M, Enriquez, A.S.
Deposit date:2021-09-17
Release date:2022-06-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Delineating the mechanism of anti-Lassa virus GPC-A neutralizing antibodies.
Cell Rep, 39, 2022
6W3W
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BU of 6w3w by Molmil
An enumerative algorithm for de novo design of proteins with diverse pocket structures
Descriptor: DENOVO NTF2, NITRATE ION
Authors:Bera, A.K, Basanta, B, Dimaio, F, Sankaran, B, Baker, D.
Deposit date:2020-03-09
Release date:2020-04-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:An enumerative algorithm for de novo design of proteins with diverse pocket structures.
Proc.Natl.Acad.Sci.USA, 117, 2020
8FLL
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BU of 8fll by Molmil
Crystal structure of BTK kinase domain in complex with pirtobrutinib
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ...
Authors:Cedervall, E.P, Morales, T.H, Allerston, C.K.
Deposit date:2022-12-21
Release date:2023-03-01
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.498 Å)
Cite:Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor.
Blood, 142, 2023
6W3D
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BU of 6w3d by Molmil
Rd1NTF2_05 with long sheet
Descriptor: Rd1NTF2_05
Authors:Bick, M.J, Basanta, B, Sankaran, B, Baker, D.
Deposit date:2020-03-09
Release date:2020-04-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:An enumerative algorithm for de novo design of proteins with diverse pocket structures.
Proc.Natl.Acad.Sci.USA, 117, 2020
6W3G
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BU of 6w3g by Molmil
Rd1NTF2_04 with long sheet
Descriptor: Rd1NTF2_04
Authors:Bick, M.J, Basanta, B, Sankaran, B, Baker, D.
Deposit date:2020-03-09
Release date:2020-04-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:An enumerative algorithm for de novo design of proteins with diverse pocket structures.
Proc.Natl.Acad.Sci.USA, 117, 2020
6JIO
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BU of 6jio by Molmil
Human LXR-beta in complex with a ligand
Descriptor: Oxysterols receptor LXR-beta, tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
Authors:Zhang, Z, Zhou, H.
Deposit date:2019-02-22
Release date:2019-10-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identify liver X receptor beta modulator building blocks by developing a fluorescence polarization-based competition assay.
Eur.J.Med.Chem., 178, 2019
6W03
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BU of 6w03 by Molmil
Crystal Structure of HIV-1 BG505 DS-SOSIP.3mut Prefusion Env Trimer in Complex with Human Antibodies 3H109L and 35O22 at 3.3 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2020-02-28
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Development of a 3Mut-Apex-Stabilized Envelope Trimer That Expands HIV-1 Neutralization Breadth When Used To Boost Fusion Peptide-Directed Vaccine-Elicited Responses.
J.Virol., 94, 2020
6W3F
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BU of 6w3f by Molmil
Rd1NTF2_05_I64F_A80G_T94P_D101K_L106W
Descriptor: Rd1NTF2_05_I64F_A80G_T94P_D101K_L106W
Authors:Bick, M.J, Basanta, B, Sankaran, B, Baker, D.
Deposit date:2020-03-09
Release date:2020-04-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:An enumerative algorithm for de novo design of proteins with diverse pocket structures.
Proc.Natl.Acad.Sci.USA, 117, 2020
6W40
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BU of 6w40 by Molmil
An enumerative algorithm for de novo design of proteins with diverse pocket structures
Descriptor: DENOVO NTF2
Authors:Bera, A.K, Basanta, B, Sankaran, B, Baker, D.
Deposit date:2020-03-09
Release date:2020-04-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:An enumerative algorithm for de novo design of proteins with diverse pocket structures.
Proc.Natl.Acad.Sci.USA, 117, 2020
6VSL
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BU of 6vsl by Molmil
Crystal structure of a human fucosylated IgG1 Fc expressed in tobacco plants (Nicotiana benthamiana)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Tolbert, W.D, Pazgier, M.
Deposit date:2020-02-11
Release date:2021-02-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Enhanced Ability of Plant-Derived PGT121 Glycovariants To Eliminate HIV-1-Infected Cells.
J.Virol., 95, 2021
6VSZ
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BU of 6vsz by Molmil
Crystal structure of a human afucosylated IgG1 Fc expressed in tobacco plants (Nicotiana benthamiana)
Descriptor: Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Tolbert, W.D, Pazgier, M.
Deposit date:2020-02-12
Release date:2021-02-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Enhanced Ability of Plant-Derived PGT121 Glycovariants To Eliminate HIV-1-Infected Cells.
J.Virol., 95, 2021
6WN7
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BU of 6wn7 by Molmil
Homo sapiens S100A5
Descriptor: CALCIUM ION, Protein S100-A5
Authors:Perkins, A, Harms, M.J, Wong, C.E, Wheeler, L.C.
Deposit date:2020-04-22
Release date:2020-09-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Learning peptide recognition rules for a low-specificity protein.
Protein Sci., 29, 2020
6WZO
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BU of 6wzo by Molmil
Structure of SARS-CoV-2 Nucleocapsid dimerization domain, P1 form
Descriptor: Nucleoprotein
Authors:Ye, Q, Corbett, K.D.
Deposit date:2020-05-14
Release date:2020-05-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Architecture and self-assembly of the SARS-CoV-2 nucleocapsid protein.
Protein Sci., 29, 2020
6WZQ
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BU of 6wzq by Molmil
Structure of SARS-CoV-2 Nucleocapsid dimerization domain, P21 form
Descriptor: Nucleoprotein, SULFATE ION
Authors:Ye, Q, Corbett, K.D.
Deposit date:2020-05-14
Release date:2020-05-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Architecture and self-assembly of the SARS-CoV-2 nucleocapsid protein.
Protein Sci., 29, 2020
6WXJ
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BU of 6wxj by Molmil
CSF1R signaling is a regulator of pathogenesis in progressive MS
Descriptor: 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine, Macrophage colony-stimulating factor 1 receptor
Authors:Liu, J.
Deposit date:2020-05-10
Release date:2021-02-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:CSF1R signaling is a regulator of pathogenesis in progressive MS.
Cell Death Dis, 11, 2020
6VZI
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BU of 6vzi by Molmil
Crystal Structure of HIV-1 CAP256 RnS-3mut-2G-SOSIP.664 Prefusion Env Trimer in Complex with Human Antibodies 3H109L and 35O22 at 3.5 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2020-02-28
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.716 Å)
Cite:Development of a 3Mut-Apex-Stabilized Envelope Trimer That Expands HIV-1 Neutralization Breadth When Used To Boost Fusion Peptide-Directed Vaccine-Elicited Responses.
J.Virol., 94, 2020
8FLN
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BU of 8fln by Molmil
Crystal structure of BTK C481S kinase domain in complex with pirtobrutinib
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ...
Authors:Cedervall, E.P, Morales, T.H, Allerston, C.K.
Deposit date:2022-12-21
Release date:2023-03-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.334 Å)
Cite:Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor.
Blood, 142, 2023
7T2F
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BU of 7t2f by Molmil
Solution structure of the model HEEH mini protein homodimer HEEH_TK_rd5_0341
Descriptor: HEEH mini protein HEEH_TK_rd5_0341
Authors:Lemak, A, Houliston, S, Kim, T.-E, Martel, C, Rocklin, G.J, Arrowsmith, C.H.
Deposit date:2021-12-04
Release date:2022-10-05
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Dissecting the stability determinants of a challenging de novo protein fold using massively parallel design and experimentation.
Proc.Natl.Acad.Sci.USA, 119, 2022
7U69
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BU of 7u69 by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Phenethyl Piperidine-4-acrylhydroxamic Acid Inhibitor
Descriptor: (2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-03-03
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022
7U6B
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BU of 7u6b by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Indolethyl Piperidine-4-acrylhydroxamic Acid Inhibitor
Descriptor: (2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-03-03
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022
7U3M
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BU of 7u3m by Molmil
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with N-methylpiperazine Benzhydroxamic Acid
Descriptor: N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Herbst-Gervasoni, C.J, Christianson, D.W.
Deposit date:2022-02-27
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of histone deacetylase 10 (HDAC10) inhibitors that modulate autophagy in transformed cells.
Eur.J.Med.Chem., 234, 2022

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