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5NC6
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BU of 5nc6 by Molmil
Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (E)-N-hydroxy-3-(naphthalen-1-yl)prop-2-enamide
Descriptor: 1,2-ETHANEDIOL, 3-naphthalen-1-yl-~{N}-oxidanyl-propanamide, ACETATE ION, ...
Authors:Giastas, P, Andreou, A, Balomenou, S, Bouriotis, V, Eliopoulos, E.E.
Deposit date:2017-03-03
Release date:2018-02-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Biochemistry, 57, 2018
9FU9
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BU of 9fu9 by Molmil
Wobbly CODH/ACS in the methylated state
Descriptor: CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ...
Authors:Ruickoldt, J, Wendler, P, Dobbek, H.
Deposit date:2024-06-26
Release date:2025-07-09
Last modified:2025-09-17
Method:ELECTRON MICROSCOPY (2.24 Å)
Cite:Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
9FU7
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BU of 9fu7 by Molmil
Wobbly CODH/ACS in the reduced state
Descriptor: CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ...
Authors:Ruickoldt, J, Wendler, P, Dobbek, H.
Deposit date:2024-06-26
Release date:2025-07-09
Last modified:2025-09-17
Method:ELECTRON MICROSCOPY (2.04 Å)
Cite:Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
5FGC
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BU of 5fgc by Molmil
Three dimensional structure of broadly neutralizing human anti - Hepatitis C virus (HCV) glycoprotein E2 Fab fragment HC33.8
Descriptor: Anti-HCV E2 Fab HC33.8 heavy chain, Anti-HCV E2 Fab HC33.8 light chain, Genome polyprotein
Authors:Girard-Blanc, C, Rey, F.A, Krey, T.
Deposit date:2015-12-20
Release date:2016-01-20
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antibody Response to Hypervariable Region 1 Interferes with Broadly Neutralizing Antibodies to Hepatitis C Virus.
J.Virol., 90, 2016
9FU4
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BU of 9fu4 by Molmil
Wobbly CODH/ACS in the as isolated state
Descriptor: CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ...
Authors:Ruickoldt, J, Wendler, P, Dobbek, H.
Deposit date:2024-06-26
Release date:2025-07-09
Last modified:2025-09-17
Method:ELECTRON MICROSCOPY (1.9 Å)
Cite:Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
9FUB
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BU of 9fub by Molmil
Wobbly CODH/ACS in the carbonylated state
Descriptor: CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ...
Authors:Ruickoldt, J, Wendler, P, Dobbek, H.
Deposit date:2024-06-26
Release date:2025-07-09
Last modified:2025-09-17
Method:ELECTRON MICROSCOPY (1.98 Å)
Cite:Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
8U0Q
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BU of 8u0q by Molmil
Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series
Descriptor: Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A.
Deposit date:2023-08-29
Release date:2024-01-03
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
Acs Bio Med Chem Au, 3, 2023
7N2X
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BU of 7n2x by Molmil
The crystal structure of an FMN-dependent NADH:quinone oxidoreductase, AzoR from Escherichia coli
Descriptor: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-AMINO-ACRYLIC ACID, ...
Authors:Arcinas, A.J, Fedorov, E, Kelly, L, Almo, S.C, Ghosh, A.
Deposit date:2021-05-30
Release date:2022-08-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Uncovering a novel mechanism of enzyme activation in multimeric azoreductases
To Be Published
9FUA
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BU of 9fua by Molmil
Wobbly CODH/ACS in the acetlyated state
Descriptor: CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ...
Authors:Ruickoldt, J, Wendler, P, Dobbek, H.
Deposit date:2024-06-26
Release date:2025-07-09
Last modified:2025-09-17
Method:ELECTRON MICROSCOPY (2.04 Å)
Cite:Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
9FUC
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BU of 9fuc by Molmil
Wobbly CODH/ACS in the presence of CoA
Descriptor: CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ...
Authors:Ruickoldt, J, Wendler, P, Dobbek, H.
Deposit date:2024-06-26
Release date:2025-07-09
Last modified:2025-09-17
Method:ELECTRON MICROSCOPY (2.06 Å)
Cite:Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
8RTM
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BU of 8rtm by Molmil
Af Aio C65F-C80G bound to Sb oxyanion
Descriptor: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(2-METHOXYETHOXY)ETHANOL, ...
Authors:Engrola, F, Romao, M.J, Correia, M, Santos-Silva, T.
Deposit date:2024-01-26
Release date:2025-08-06
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Alcaligenes faecalis arsenite oxidase C65G-C80G with antimony
To Be Published
6WV1
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BU of 6wv1 by Molmil
Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GB and HI-6
Descriptor: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J.
Deposit date:2020-05-05
Release date:2021-02-17
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.372 Å)
Cite:Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
9KRY
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BU of 9kry by Molmil
Crystal structure Of MerTK kinase domain in complex With compound 1
Descriptor: Tyrosine-protein kinase Mer, ~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide
Authors:Peng, Y.H, Lee, L.C, Hsueh, C.C, Wu, S.Y.
Deposit date:2024-11-29
Release date:2025-10-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-Based Design of Potent and Selective MerTK Inhibitors by Modulating the Conformation of alpha C Helix.
J.Med.Chem., 68, 2025
9KXP
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BU of 9kxp by Molmil
Crystal structure of the PIN1 and fragment 33 complex.
Descriptor: (2,4-dimethyl-1,3-thiazol-5-yl)methanol, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ...
Authors:Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M.
Deposit date:2024-12-07
Release date:2025-10-08
Last modified:2025-10-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
9KX7
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BU of 9kx7 by Molmil
Crystal structure of the PIN1 and fragment 34 complex.
Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ...
Authors:Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M.
Deposit date:2024-12-06
Release date:2025-10-08
Last modified:2025-10-15
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
9KXO
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BU of 9kxo by Molmil
Crystal structure of the PIN1 and fragment 21 complex.
Descriptor: 2-[methyl(pyridin-2-yl)amino]ethan-1-ol, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ...
Authors:Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M.
Deposit date:2024-12-07
Release date:2025-10-08
Last modified:2025-10-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
9KXD
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BU of 9kxd by Molmil
Crystal structure of the PIN1 and fragment 37 complex.
Descriptor: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, ...
Authors:Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M.
Deposit date:2024-12-06
Release date:2025-10-08
Last modified:2025-10-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
7RGO
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BU of 7rgo by Molmil
DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
Descriptor: 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase type 5, GLYCEROL, ...
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-07-15
Release date:2022-05-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
8OTN
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BU of 8otn by Molmil
structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one
Descriptor: 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L.
Deposit date:2023-04-21
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.962 Å)
Cite:Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
6H2Y
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BU of 6h2y by Molmil
human Fab 1E6 bound to fHbp variant 3 from Neisseria meningitidis serogroup B
Descriptor: 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Veggi, D, Bianchi, F, Cozzi, R, Malito, E, Bottomley, M.J.
Deposit date:2018-07-17
Release date:2019-08-14
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Cocrystal structure of meningococcal factor H binding protein variant 3 reveals a new crossprotective epitope recognized by human mAb 1E6.
Faseb J., 33, 2019
6B8W
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BU of 6b8w by Molmil
1.9 Angstrom Resolution Crystal Structure of Cupin_2 Domain (pfam 07883) of XRE Family Transcriptional Regulator from Enterobacter cloacae.
Descriptor: MANGANESE (II) ION, THIOCYANATE ION, XRE family transcriptional regulator
Authors:Minasov, G, Wawrzak, Z, Skarina, T, McChesney, C, Grimshaw, S, Sandoval, J, Satchell, K.J.F, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2017-10-09
Release date:2017-10-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:1.9 Angstrom Resolution Crystal Structure of Cupin_2 Domain (pfam 07883) of XRE Family Transcriptional Regulator from Enterobacter cloacae.
To Be Published
5NK3
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BU of 5nk3 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.586 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5HYT
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BU of 5hyt by Molmil
Structure of human C4b-binidng protein alpha chain CCP domains 1 and 2 in complex with the hypervariable region of group A Streptococcus M22 protein
Descriptor: C4b-binding protein alpha chain, Precursor to Protein Sir22
Authors:Buffalo, C.Z, Bahn-Suh, A.J, Ghosh, P.
Deposit date:2016-02-01
Release date:2016-07-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Conserved patterns hidden within group A Streptococcus M protein hypervariability recognize human C4b-binding protein.
Nat Microbiol, 1, 2016
8PEJ
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BU of 8pej by Molmil
CjGH35 with a Galactosidase Activity-Based Probe
Descriptor: (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, ACETATE ION, Beta-galactosidase, ...
Authors:Offen, W.A, Davies, G.J.
Deposit date:2023-06-14
Release date:2023-10-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The development of a broad-spectrum retaining beta-exo-galactosidase activity-based probe.
Org.Biomol.Chem., 21, 2023
6HOK
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BU of 6hok by Molmil
Structure of Beclin1 LIR (S96E) motif bound to GABARAP
Descriptor: 1,2-ETHANEDIOL, Beclin-1,Gamma-aminobutyric acid receptor-associated protein
Authors:Mouilleron, S, Birgisdottir, A.B, Bhujbal, Z, Wirth, M, Sjottem, E, Evjen, G, Zhang, W, Lee, R, O'Reilly, N, Tooze, S, Lamark, T, Johansen, T.
Deposit date:2018-09-17
Release date:2019-02-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Members of the autophagy class III phosphatidylinositol 3-kinase complex I interact with GABARAP and GABARAPL1 via LIR motifs.
Autophagy, 15, 2019

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數據於2025-10-15公開中

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