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8HDI
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Brucella melitensis 7-alpha-Hydroxysteroid Dehydrogenase mutant: 1-53 truncation/K262T
Descriptor: 7-alpha-hydroxysteroid dehydrogenase
Authors:Liu, Z.Y, Zhang, R.Z.
Deposit date:2022-11-04
Release date:2024-01-03
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure of 7-alpha-hydroxysteroid dehydrogenase
To Be Published
9MGL
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BU of 9mgl by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and GSK3326595
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DI(HYDROXYETHYL)ETHER, ...
Authors:Whittington, D.A.
Deposit date:2024-12-11
Release date:2025-03-05
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:MTA-Cooperative PRMT5 Inhibitors: Mechanism Switching Through Structure-Based Design.
J.Med.Chem., 68, 2025
8TP9
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BU of 8tp9 by Molmil
H2 hemagglutinin (A/Singapore/1/1957) in complex with medial-junction-targeting Fab 2-2-1G06
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 Fab 2-2-1G06, ...
Authors:Yang, Y.R, Han, J, Perrett, H.R, Ward, A.B.
Deposit date:2023-08-04
Release date:2023-10-11
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Immune memory shapes human polyclonal antibody responses to H2N2 vaccination.
Cell Rep, 43, 2024
8CO7
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BU of 8co7 by Molmil
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-09066
Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
Authors:Steegborn, C.
Deposit date:2023-02-27
Release date:2024-01-03
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
4URR
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BU of 4urr by Molmil
Tailspike protein of Sf6 bacteriophage bound to Shigella flexneri O- antigen octasaccharide fragment
Descriptor: 1,2-ETHANEDIOL, BIFUNCTIONAL TAIL PROTEIN, MANGANESE (II) ION, ...
Authors:Gohlke, U, Heinemann, U, Seckler, R, Barbirz, S.
Deposit date:2014-07-01
Release date:2015-07-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Bacteriophage Tailspikes and Bacterial O-Antigens as a Model System to Study Weak-Affinity Protein-Polysaccharide Interactions.
J.Am.Chem.Soc., 138, 2016
9N3P
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BU of 9n3p by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 30
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ...
Authors:Whittington, D.A.
Deposit date:2025-01-31
Release date:2025-03-12
Last modified:2025-03-19
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of TNG462: A Highly Potent and Selective MTA-Cooperative PRMT5 Inhibitor to Target Cancers with MTAP Deletion.
J.Med.Chem., 68, 2025
9N3R
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BU of 9n3r by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and TNG462
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ...
Authors:Whittington, D.A.
Deposit date:2025-01-31
Release date:2025-03-12
Last modified:2025-03-19
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Discovery of TNG462: A Highly Potent and Selective MTA-Cooperative PRMT5 Inhibitor to Target Cancers with MTAP Deletion.
J.Med.Chem., 68, 2025
9N2C
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BU of 9n2c by Molmil
Impacts of ribosomal RNA sequence variation on gene expression and phenotype: Cryo-EM structure of the rrsH ribosome (HBB-70S)
Descriptor: 1,4-DIAMINOBUTANE, 16S ribosomal RNA (rRNA) from the rrnH operon, 23S ribosomal RNA (rRNA) from the rrnB operon, ...
Authors:Welfer, G.A, Brady, R.A, Natchiar, S.K, Watson, Z.L, Rundlet, E.J, Alejo, J.L, Singh, A.P, Mishra, N.K, Altman, R.B, Blanchard, S.C.
Deposit date:2025-01-28
Release date:2025-03-19
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:Impacts of ribosomal RNA sequence variation on gene expression and phenotype.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 380, 2025
9N2B
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BU of 9n2b by Molmil
Impacts of ribosomal RNA sequence variation on gene expression and phenotype: Cryo-EM structure of the rrsB ribosome (BBB-70S)
Descriptor: 1,4-DIAMINOBUTANE, 16S ribosomal RNA (rRNA) from the rrnB operon, 23S ribosomal RNA (rRNA) from the rrnB operon, ...
Authors:Welfer, G.A, Brady, R.A, Natchiar, S.K, Watson, Z.L, Rundlet, E.J, Alejo, J.L, Singh, A.P, Mishra, N.K, Altman, R.B, Blanchard, S.C.
Deposit date:2025-01-28
Release date:2025-03-19
Method:ELECTRON MICROSCOPY (2.2 Å)
Cite:Impacts of ribosomal RNA sequence variation on gene expression and phenotype.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 380, 2025
6HOY
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BU of 6hoy by Molmil
Human Sirt6 in complex with ADP-ribose and the inhibitor trichostatin A
Descriptor: 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, ...
Authors:You, W, Steegborn, C.
Deposit date:2018-09-18
Release date:2018-11-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Sirtuin 6 Inhibition by the Hydroxamate Trichostatin A: Implications for Protein Deacylase Drug Development.
J.Med.Chem., 61, 2018
7R6B
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BU of 7r6b by Molmil
Crystal structure of mutant R43D/L124D/R125A/C273S of L-Asparaginase I from Yersinia pestis
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, L-asparaginase I
Authors:Strzelczyk, P, Wlodawer, A, Lubkowski, J.
Deposit date:2021-06-22
Release date:2022-07-06
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:The dimeric form of bacterial l-asparaginase YpAI is fully active.
Febs J., 290, 2023
9QAQ
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BU of 9qaq by Molmil
Human angiotensin-1 converting enzyme C-domain in complex with perindoprilat
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ...
Authors:Gregory, K.S, Acharya, K.R.
Deposit date:2025-02-28
Release date:2025-09-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular basis of domain-specific angiotensin I-converting enzyme inhibition by the antihypertensive drugs enalaprilat, ramiprilat, trandolaprilat, quinaprilat and perindoprilat.
Febs J., 2025
9M74
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BU of 9m74 by Molmil
Crystal structure of MBP-fused BIL1/BZR1 (21-104) in complex with double-stranded DNA contaning CACAGCTGTG
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*TP*TP*CP*AP*CP*AP*GP*CP*TP*GP*TP*GP*AP*AP*A)-3'), Maltodextrin-binding protein,Protein BRASSINAZOLE-RESISTANT 1, ...
Authors:Shohei, N, Masaru, T, Takuya, M.
Deposit date:2025-03-09
Release date:2025-09-10
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Single cis-elements in brassinosteroid-induced upregulated genes are insufficient to recruit both redox states of the BIL1/BZR1 DNA-binding domain.
Febs Lett., 2025
9M73
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BU of 9m73 by Molmil
Crystal structure of MBP-fused BIL1/BZR1 (21-104) in complex with double-stranded DNA contaning CACATATGTG
Descriptor: 1,2-ETHANEDIOL, E-box(CATATG)-containing DNA, Maltodextrin-binding protein,Protein BRASSINAZOLE-RESISTANT 1, ...
Authors:Shohei, N, Masaru, T, Takuya, M.
Deposit date:2025-03-09
Release date:2025-09-10
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Single cis-elements in brassinosteroid-induced upregulated genes are insufficient to recruit both redox states of the BIL1/BZR1 DNA-binding domain.
Febs Lett., 2025
7LRI
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BU of 7lri by Molmil
Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion
Descriptor: CALCIUM ION, DNA/RNA (38-MER), GLYCEROL, ...
Authors:Hoang, A, Ruiz, F.X, Arnold, E.
Deposit date:2021-02-16
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
9NA3
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BU of 9na3 by Molmil
IRAK4 in Complex with Compound 15
Descriptor: (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Ferrao, R, Lansdon, E.B.
Deposit date:2025-02-11
Release date:2025-05-28
Last modified:2025-06-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
J.Med.Chem., 68, 2025
9R4Q
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BU of 9r4q by Molmil
Crystal structure of CtGH76 from Chaetomium thermophilum in complex with alpha-1,3-1,6-mannotriose
Descriptor: FORMIC ACID, GLYCEROL, Uncharacterized protein, ...
Authors:Po-Hsun, W, Essen, L.-O.
Deposit date:2025-05-07
Release date:2025-07-16
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ct GH76, a Glycoside Hydrolase 76 from Chaetomium thermophilum , with Elongated Glycan-Binding Canyon.
Int J Mol Sci, 26, 2025
9U98
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BU of 9u98 by Molmil
Glycoside hydrolase family 1 beta-glucosidase (E318G mutant) from Streptomyces griseus (sophorose complex)
Descriptor: CHLORIDE ION, Putative beta-glucosidase, TRIETHYLENE GLYCOL, ...
Authors:Kumakura, H, Motouchi, S, Nakai, H, Nakajima, M.
Deposit date:2025-03-27
Release date:2025-04-16
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Identification of beta-1,2-glucan-associated glycoside hydrolase family 1 beta-glucosidase from Streptomyces griseus
To Be Published
8PCH
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BU of 8pch by Molmil
CRYSTAL STRUCTURE OF PORCINE CATHEPSIN H DETERMINED AT 2.1 ANGSTROM RESOLUTION: LOCATION OF THE MINI-CHAIN C-TERMINAL CARBOXYL GROUP DEFINES CATHEPSIN H AMINOPEPTIDASE FUNCTION
Descriptor: CATHEPSIN H, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Guncar, G, Podobnik, M, Pungercar, J, Strukelj, B, Turk, V, Turk, D.
Deposit date:1997-11-07
Release date:1998-12-09
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of porcine cathepsin H determined at 2.1 A resolution: location of the mini-chain C-terminal carboxyl group defines cathepsin H aminopeptidase function.
Structure, 6, 1998
6Y64
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BU of 6y64 by Molmil
Structure of Sheep Polyomavirus VP1 in complex with 6'-Sialyllactosamine
Descriptor: 1,2-ETHANEDIOL, Capsid protein VP1, GLYCEROL, ...
Authors:Stroh, L.J, Rustmeier, N.H, Stehle, T.
Deposit date:2020-02-26
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family.
Mbio, 11, 2020
8P08
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BU of 8p08 by Molmil
Crystal structure of human CLK1 in complex with Leucettinib-21
Descriptor: (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1
Authors:Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-05-09
Release date:2023-05-17
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer's Disease Drug Candidate.
J.Med.Chem., 66, 2023
8Z69
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BU of 8z69 by Molmil
Crystal Structure of the second bromodomain of human BRD2 BD2 in complex with the inhibitor Y13195
Descriptor: 1,2-ETHANEDIOL, 7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one, BRD2_HUMAN, ...
Authors:Li, J, Hu, Q, Xu, H, Zhao, X, Zhang, C, Zhu, R, Wu, X, Zhang, Y, Xu, Y.
Deposit date:2024-04-18
Release date:2024-12-11
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J.Med.Chem., 67, 2024
7QU7
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BU of 7qu7 by Molmil
ATAD2 in complex with FragLite16
Descriptor: 1,2-ETHANEDIOL, 4-bromanyl-1,8-naphthyridine, ATPase family AAA domain-containing protein 2, ...
Authors:Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M.
Deposit date:2022-01-17
Release date:2022-11-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
8OTR
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BU of 8otr by Molmil
SARS-CoV-2 nsp10-16 methyltransferase in complex with SAM analog BDH 33959089
Descriptor: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide, 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, ...
Authors:Kremling, V, Sprenger, J, Oberthuer, D.
Deposit date:2023-04-21
Release date:2023-05-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
7M08
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BU of 7m08 by Molmil
Post-catalytic nicked complex of DNA Polymerase Lambda with bound 1-nt gapped SSB substrate and incoming dUMPNPP
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
Authors:Kaminski, A.M, Bebenek, K, Pedersen, L.C, Kunkel, T.A.
Deposit date:2021-03-10
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Comprehensive structural survey of DNA double-strand break synapsis by DNA Polymerase Lambda
Not Published

242842

数据于2025-10-08公开中

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