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8GU1
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BU of 8gu1 by Molmil
Crystal Structure of putative amino acid binding periplasmic ABC transporter protein from Candidatus Liberibacter asiaticus in complex with Pimozide
Descriptor: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one, Putative amino acid-binding periplasmic ABC transporter protein
Authors:Lonare, S, Sharma, M, Sharma, A.K.
Deposit date:2022-09-09
Release date:2023-07-26
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Identification and evaluation of potential inhibitor molecules against TcyA from Candidatus Liberibacter asiaticus.
J.Struct.Biol., 215, 2023
8GTU
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BU of 8gtu by Molmil
Crystal Structure of putative amino acid binding periplasmic ABC transporter protein from Candidatus Liberibacter asiaticus in complex with Clidinium
Descriptor: Putative amino acid-binding periplasmic ABC transporter protein, [(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
Authors:Lonare, S, Sharma, M, Sharma, A.K.
Deposit date:2022-09-08
Release date:2023-07-26
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Identification and evaluation of potential inhibitor molecules against TcyA from Candidatus Liberibacter asiaticus.
J.Struct.Biol., 215, 2023
6CHZ
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BU of 6chz by Molmil
Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224.
Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor
Authors:Larsen, N.A.
Deposit date:2018-02-23
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
6CHW
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BU of 6chw by Molmil
Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.
Descriptor: 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ...
Authors:Larsen, N.A.
Deposit date:2018-02-23
Release date:2018-03-21
Last modified:2020-02-26
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
6P9L
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BU of 6p9l by Molmil
Crystal structure of Mycobacterium tuberculosis KasA in complex with JFX
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 1, 4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide, GLYCEROL, ...
Authors:Capodagli, G.C, Neiditch, M.B.
Deposit date:2019-06-10
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.305 Å)
Cite:A Preclinical Candidate Targeting Mycobacterium tuberculosis KasA.
Cell Chem Biol, 27, 2020
6P9K
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BU of 6p9k by Molmil
Crystal structure of Mycobacterium tuberculosis KasA in complex with O6G
Descriptor: 3-oxoacyl-ACP synthase, GLYCEROL, ISOPROPYL ALCOHOL, ...
Authors:Capodagli, G.C, Neiditch, M.B.
Deposit date:2019-06-10
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.703 Å)
Cite:A Preclinical Candidate Targeting Mycobacterium tuberculosis KasA.
Cell Chem Biol, 27, 2020
6P9M
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BU of 6p9m by Molmil
Crystal structure of Mycobacterium tuberculosis KasA in complex with O6J
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ISOPROPYL ALCOHOL, ...
Authors:Capodagli, G.C, Neiditch, M.B.
Deposit date:2019-06-10
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.256 Å)
Cite:A Preclinical Candidate Targeting Mycobacterium tuberculosis KasA.
Cell Chem Biol, 27, 2020
7NRP
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BU of 7nrp by Molmil
The crystal structure of a DNA:RNA hybrid duplex sequence CTTTTCTTTG
Descriptor: CACODYLATE ION, DNA (5'-D(*CP*TP*TP*TP*TP*CP*TP*TP*TP*G)-3'), RNA (5'-R(*CP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3')
Authors:Thorpe, C, Hardwick, J, McDonough, M.A, Hall, J.P, Baker, Y.R, El-Sagheer, A.H, Brown, T.
Deposit date:2021-03-04
Release date:2022-06-22
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:An LNA-amide modification that enhances the cell uptake and activity of phosphorothioate exon-skipping oligonucleotides.
Nat Commun, 13, 2022
7OOS
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BU of 7oos by Molmil
The crystal structure of a DNA:RNA hybrid duplex sequence CTTTTCTTTG
Descriptor: DNA (5'-D(*CP*TP*(05K)P*TP*CP*TP*TP*TP*G)-3'), RNA (5'-R(*CP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3'), STRONTIUM ION
Authors:Thorpe, C, Hardwick, J, McDonough, M.A, Hall, J.P, Baker, Y.R, El-Sagheer, A.H, Brown, T.
Deposit date:2021-05-28
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:An LNA-amide modification that enhances the cell uptake and activity of phosphorothioate exon-skipping oligonucleotides.
Nat Commun, 13, 2022
7OOO
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BU of 7ooo by Molmil
The crystal structure of a DNA:RNA hybrid duplex sequence CTTTTCTTTG containing an LNA-Amide-LNA modification
Descriptor: DNA (5'-D(*CP*TP*(05A)P*TP*CP*TP*TP*TP*G)-3'), MAGNESIUM ION, RNA (5'-R(*CP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3')
Authors:Thorpe, C, Hardwick, J, McDonough, M.A, Hall, J.P, Baker, Y.R, El-Sagheer, A.H, Brown, T.
Deposit date:2021-05-28
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:An LNA-amide modification that enhances the cell uptake and activity of phosphorothioate exon-skipping oligonucleotides.
Nat Commun, 13, 2022
7OZZ
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BU of 7ozz by Molmil
The crystal structure of a DNA:RNA hybrid duplex sequence CTTTTCTTTG with LNA-amide modification
Descriptor: DNA (5'-D(*CP*TP*(05H)P*TP*CP*TP*TP*TP*G)-3'), POTASSIUM ION, RNA (5'-R(*CP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3')
Authors:Thorpe, C, Hardwick, J, McDonough, M.A, Hall, J.P, Baker, Y.R, El-Sagheer, A.H, Brown, T.
Deposit date:2021-06-29
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:An LNA-amide modification that enhances the cell uptake and activity of phosphorothioate exon-skipping oligonucleotides.
Nat Commun, 13, 2022
2RI6
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BU of 2ri6 by Molmil
Crystal Structure of S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400
Descriptor: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase, MALONATE ION, SODIUM ION
Authors:Bhowmik, S, Bolin, J.T.
Deposit date:2007-10-10
Release date:2007-11-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:The tautomeric half-reaction of BphD, a C-C bond hydrolase. Kinetic and structural evidence supporting a key role for histidine 265 of the catalytic triad.
J.Biol.Chem., 282, 2007
5VND
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BU of 5vnd by Molmil
Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to H3B-6527
Descriptor: 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide, ...
Authors:Tsai, J.H.C, Reynolds, D, Fekkes, P, Smith, P, Larsen, N.A.
Deposit date:2017-04-30
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:H3B-6527 Is a Potent and Selective Inhibitor of FGFR4 in FGF19-Driven Hepatocellular Carcinoma.
Cancer Res., 77, 2017
8Q7S
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BU of 8q7s by Molmil
Crystal structure of the SARS-CoV-2 RBD (Wuhan) with neutralizing VHHs Ma6F06 and Re21H01
Descriptor: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, GLYCEROL, ...
Authors:Guttler, T, Aksu, M, Gorlich, D.
Deposit date:2023-08-16
Release date:2023-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters.
Antiviral Res., 221, 2023
7NAB
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BU of 7nab by Molmil
Crystal structure of human neutralizing mAb CV3-25 binding to SARS-CoV-2 S MPER peptide 1140-1165
Descriptor: CITRIC ACID, CV3-25 Fab Heavy Chain, CV3-25 Fab Light Chain, ...
Authors:Chen, Y, Tolbert, W.D, Pazgier, M.
Deposit date:2021-06-21
Release date:2021-12-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural basis and mode of action for two broadly neutralizing antibodies against SARS-CoV-2 emerging variants of concern.
Cell Rep, 38, 2022
4JLQ
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BU of 4jlq by Molmil
Crystal structure of human Karyopherin-beta2 bound to the PY-NLS of Saccharomyces cerevisiae NAB2
Descriptor: Nuclear polyadenylated RNA-binding protein NAB2, Transportin-1
Authors:Sampathkumar, P, Gizzi, A, Rout, M.P, Chook, Y.M, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Nucleocytoplasmic Transport: a Target for Cellular Control (NPCXstals)
Deposit date:2013-03-12
Release date:2013-04-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Crystal structure of human Karyopherin beta 2 bound to the PY-NLS of Saccharomyces cerevisiae Nab2.
J.Struct.Funct.Genom., 14, 2013
7UL1
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BU of 7ul1 by Molmil
Crystal structure of SARS-CoV-2 RBD in complex with the neutralizing IGHV3-53-encoded antibody EH3 isolated from a nonvaccinated pediatric patient
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of EH3, Light chain of EH3, ...
Authors:Chen, Y, Tolbert, W.D, Pazgier, M.
Deposit date:2022-04-03
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Molecular basis for antiviral activity of two pediatric neutralizing antibodies targeting SARS-CoV-2 Spike RBD.
Iscience, 26, 2023
7UL0
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BU of 7ul0 by Molmil
Crystal structure of SARS-CoV-2 RBD in complex with the ridge-binding nAb EH8 isolated from a nonvaccinated pediatric patient
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of EH8, ...
Authors:Chen, Y, Tolbert, W.D, Bai, X, Pazgier, M.
Deposit date:2022-04-03
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Molecular basis for antiviral activity of two pediatric neutralizing antibodies targeting SARS-CoV-2 Spike RBD.
Iscience, 26, 2023
7Q6Z
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BU of 7q6z by Molmil
Structure of Hedgehog acyltransferase (HHAT) in complex with megabody 177 bound to IMP-1575
Descriptor: 2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone, CHOLESTEROL, Megabody 177, ...
Authors:Coupland, C, Carrique, L, Siebold, C.
Deposit date:2021-11-09
Release date:2022-01-26
Method:ELECTRON MICROSCOPY (3.59 Å)
Cite:Structure, mechanism, and inhibition of Hedgehog acyltransferase.
Mol.Cell, 81, 2021
7RPV
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BU of 7rpv by Molmil
Crystal structure of affinity-enhancing and catalytically inactive ACE2 in complex with SARS-CoV-2 RBD
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike protein S1, ...
Authors:Chen, Y, Tolbert, D.W, Pazgier, M.
Deposit date:2021-08-04
Release date:2021-12-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.54 Å)
Cite:Engineered ACE2-Fc counters murine lethal SARS-CoV-2 infection through direct neutralization and Fc-effector activities.
Biorxiv, 2021
7Q1U
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BU of 7q1u by Molmil
Structure of Hedgehog acyltransferase (HHAT) in complex with megabody 177 bound to non-hydrolysable palmitoyl-CoA (Composite Map)
Descriptor: CHOLESTEROL, MAGNESIUM ION, Megabody 177, ...
Authors:Coupland, C, Carrique, L, Siebold, C.
Deposit date:2021-10-21
Release date:2022-06-08
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Structure, mechanism, and inhibition of Hedgehog acyltransferase.
Mol.Cell, 81, 2021
7RQ6
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BU of 7rq6 by Molmil
Cryo-EM structure of SARS-CoV-2 spike in complex with non-neutralizing NTD-directed CV3-13 Fab isolated from convalescent individual
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CV3-13 Fab heavy chain, ...
Authors:Chen, Y, Pozharski, E, Tolbert, W.D, Pazgier, M.
Deposit date:2021-08-05
Release date:2022-04-20
Last modified:2023-08-09
Method:ELECTRON MICROSCOPY (4.18 Å)
Cite:A Fc-enhanced NTD-binding non-neutralizing antibody delays virus spread and synergizes with a nAb to protect mice from lethal SARS-CoV-2 infection.
Cell Rep, 38, 2022
8P49
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BU of 8p49 by Molmil
Uncharacterized Q8U0N8 protein from Pyrococcus furiosus
Descriptor: Q8U0N8 protein
Authors:Pacesa, M, Correia, B.E, Levy, E.D.
Deposit date:2023-05-19
Release date:2023-11-29
Last modified:2024-02-28
Method:ELECTRON MICROSCOPY (2.79 Å)
Cite:An atlas of protein homo-oligomerization across domains of life.
Cell, 187, 2024
8Q70
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BU of 8q70 by Molmil
tRNA pseudouridine synthase A homodimer
Descriptor: CHLORIDE ION, MAGNESIUM ION, tRNA pseudouridine synthase A
Authors:Pacesa, M, Correia, B.E, Levy, E.D.
Deposit date:2023-08-15
Release date:2023-11-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An atlas of protein homo-oligomerization across domains of life.
Cell, 187, 2024
6NUQ
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BU of 6nuq by Molmil
Stat3 Core in complex with compound SI109
Descriptor: Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
Authors:Meagher, J.L, Stuckey, J.A.
Deposit date:2019-02-01
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019

221051

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