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8OGC
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BU of 8ogc by Molmil
Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 11
Descriptor: 1,2-ETHANEDIOL, 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone, ACETATE ION, ...
Authors:Schroeder, M, Vulpetti, A, Renatus, M.
Deposit date:2023-03-19
Release date:2023-06-14
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
8OGB
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BU of 8ogb by Molmil
Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 8
Descriptor: 1,2-ETHANEDIOL, DDB1- and CUL4-associated factor 1, DIMETHYL SULFOXIDE, ...
Authors:Schroeder, M, Vulpetti, A, Renatus, M.
Deposit date:2023-03-19
Release date:2023-06-14
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
7Z5X
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BU of 7z5x by Molmil
ROS1 with AstraZeneca ligand 2
Descriptor: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS
Authors:Hargreaves, D.
Deposit date:2022-03-10
Release date:2022-08-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.035 Å)
Cite:Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
8OGA
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BU of 8oga by Molmil
Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6
Descriptor: 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ...
Authors:Schroeder, M, Vulpetti, A, Renatus, M.
Deposit date:2023-03-19
Release date:2023-06-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
9MNN
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BU of 9mnn by Molmil
Crystal structure of L. monocytogenes MenD with Mg2+ and intermediate I bound
Descriptor: (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, MAGNESIUM ION
Authors:Klein, M, Given, F.M, Ho, N.A.T, Allison, T.M, Johnston, J.M.
Deposit date:2024-12-22
Release date:2025-07-30
Last modified:2025-08-13
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structures of Listeria monocytogenes MenD in ThDP-bound and in-crystallo captured intermediate I-bound forms.
Acta Crystallogr.,Sect.F, 81, 2025
7UN9
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BU of 7un9 by Molmil
SfSTING with c-di-GMP double fiber
Descriptor: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CD-NTase-associated protein 12
Authors:Morehouse, B.R, Yip, M.C.J, Keszei, A.F.A, McNamara-Bordewick, N.K, Shao, S, Kranzusch, P.J.
Deposit date:2022-04-09
Release date:2022-07-27
Last modified:2024-02-14
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Cryo-EM structure of an active bacterial TIR-STING filament complex.
Nature, 608, 2022
8XSL
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BU of 8xsl by Molmil
SARS-CoV-2 spike + IMCAS-123
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IMCAS-123 heavy chain, ...
Authors:Tong, Z, Cui, Y, Xie, Y, Tong, J, Gao, G.F, Qi, J.
Deposit date:2024-01-09
Release date:2024-07-17
Last modified:2025-07-23
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Deciphering a reliable synergistic bispecific strategy of rescuing antibodies for SARS-CoV-2 escape variants, including BA.2.86, EG.5.1, and JN.1.
Cell Rep, 43, 2024
8XW8
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BU of 8xw8 by Molmil
Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and GDP
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Nakashima, R, Taguchi, A.
Deposit date:2024-01-16
Release date:2024-07-31
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis of Nucleotide Selectivity in Pyruvate Kinase.
J.Mol.Biol., 436, 2024
6EPB
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BU of 6epb by Molmil
Structure of Chitinase 42 from Trichoderma harzianum
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Endochitinase 42, ...
Authors:Ramirez-Escudero, M, Jimenez-Ortega, E, Sanz-Aparicio, J.
Deposit date:2017-10-11
Release date:2018-09-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Use of chitin and chitosan to produce new chitooligosaccharides by chitinase Chit42: enzymatic activity and structural basis of protein specificity.
Microb. Cell Fact., 17, 2018
6H90
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BU of 6h90 by Molmil
K145A variant of beta-phosphoglucomutase from Lactococcus lactis inhibited by beryllium trifluoride to 1.3 A.
Descriptor: 1,2-ETHANEDIOL, BERYLLIUM TRIFLUORIDE ION, Beta-phosphoglucomutase, ...
Authors:Robertson, A.J, Bisson, C, Waltho, J.P.
Deposit date:2018-08-03
Release date:2020-08-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Transition state of phospho-enzyme hydrolysis in beta-phosphoglucomutase.
To Be Published
7ZFM
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BU of 7zfm by Molmil
Engineered Protein Targeting the Zika Viral Envelope Fusion Loop
Descriptor: 1,2-ETHANEDIOL, ACETIC ACID, HEXAETHYLENE GLYCOL, ...
Authors:Athayde, D, Archer, M, Viana, I.F.T, Adan, W.C.S, Xavier, L.S.S, Lins, R.D.
Deposit date:2022-04-01
Release date:2022-08-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.711 Å)
Cite:In Vitro Neutralisation of Zika Virus by an Engineered Protein Targeting the Viral Envelope Fusion Loop
SSRN, 2022
7T4P
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BU of 7t4p by Molmil
CryoEM structure of Methylococcus capsulatus (Bath) pMMO treated with potassium cyanide and copper in a native lipid nanodisc at 3.62 Angstrom resolution
Descriptor: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, Ammonia monooxygenase/methane monooxygenase, ...
Authors:Koo, C.W, Rosenzweig, A.C.
Deposit date:2021-12-10
Release date:2022-03-30
Last modified:2024-02-28
Method:ELECTRON MICROSCOPY (3.62 Å)
Cite:Recovery of particulate methane monooxygenase structure and activity in a lipid bilayer.
Science, 375, 2022
6RSH
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BU of 6rsh by Molmil
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Descriptor: 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Brown, D.G, Lupardus, P.J.
Deposit date:2019-05-21
Release date:2020-07-08
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
To Be Published
9DUI
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BU of 9dui by Molmil
Re-refined of Crystal structure of dopa decarboxylase in complex with the inhibitor carbidopa (1JS3) with ketoenamine form of carbidopa
Descriptor: (2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]-2-methylpropanoic acid, Aromatic-L-amino-acid decarboxylase, SULFATE ION
Authors:Doukov, I.T, Berkowitz, B.D.
Deposit date:2024-10-03
Release date:2025-09-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:alpha-Hydrazino Acids Inhibit Pyridoxal Phosphate-Dependent Decarboxylases via "Catalytically Correct" Ketoenamine Tautomers: A Special Motif for Chemical Biology and Drug Discovery?
Acs Catalysis, 15, 2025
9O3B
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BU of 9o3b by Molmil
PKM2 bound to MCTI-566
Descriptor: 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, 7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one, ...
Authors:Stuckey, J.A.
Deposit date:2025-04-07
Release date:2025-08-13
Method:X-RAY DIFFRACTION (2.416 Å)
Cite:A Novel, Long-Acting, Small Molecule PKM2 Activator and Its Potential Broad Application Against Photoreceptor Degeneration.
Transl Vis Sci Technol, 14, 2025
6RU6
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BU of 6ru6 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide
Descriptor: 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
Authors:Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-05-27
Release date:2020-05-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
3GNM
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BU of 3gnm by Molmil
The crystal structure of the JAA-F11 monoclonal antibody Fab fragment
Descriptor: 1,2-ETHANEDIOL, JAA-F11 Fab Antibody Fragment, Heavy Chain, ...
Authors:Gulick, A.M, Rittenhouse-Olson, K, Jadey, S.
Deposit date:2009-03-17
Release date:2010-03-23
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Computational Screening of the Human TF-Glycome Provides a Structural Definition for the Specificity of Anti-Tumor Antibody JAA-F11.
Plos One, 8, 2013
6ECG
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BU of 6ecg by Molmil
Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-methionine
Descriptor: (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ...
Authors:Phillips, R.S.
Deposit date:2018-08-07
Release date:2018-10-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Crystal Structures of Wild-Type and F448A Mutant Citrobacter freundii Tyrosine Phenol-Lyase Complexed with a Substrate and Inhibitors: Implications for the Reaction Mechanism.
Biochemistry, 57, 2018
8OEO
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BU of 8oeo by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) V186C-A296C (DB4) variant in complex with prenylated flavin
Descriptor: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
Authors:Roberts, G.W, Leys, D.
Deposit date:2023-03-10
Release date:2023-09-06
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Aspergillus niger ferulic acid decarboxylase (Fdc) V186C-A296C (DB4) variant in complex with prenylated flavin
To Be Published
8OEH
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BU of 8oeh by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin
Descriptor: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
Authors:Roberts, G.W, Leys, D.
Deposit date:2023-03-10
Release date:2023-09-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin
To Be Published
6U6O
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BU of 6u6o by Molmil
Crystal structure of a vaccine-elicited anti-HIV-1 rhesus macaque antibody DH846
Descriptor: DH846 Fab heavy chain, DH846 Fab light chain
Authors:Chen, W.-H, Choe, M, Saunders, K.O, Joyce, M.G.
Deposit date:2019-08-30
Release date:2021-03-24
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.806 Å)
Cite:Structural and genetic convergence of HIV-1 neutralizing antibodies in vaccinated non-human primates.
Plos Pathog., 17, 2021
5H86
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BU of 5h86 by Molmil
Human Gcn5 bound to butyryl-CoA
Descriptor: 1,2-ETHANEDIOL, Butyryl Coenzyme A, Histone acetyltransferase KAT2A
Authors:Wolberger, C, Ringel, A.E.
Deposit date:2015-12-23
Release date:2016-03-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis for acyl-group discrimination by human Gcn5L2.
Acta Crystallogr D Struct Biol, 72, 2016
7W30
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BU of 7w30 by Molmil
Tudor domain of SMN in complex with a small molecule
Descriptor: 1,2-dimethylquinolin-4-imine, Survival motor neuron protein, UNKNOWN ATOM OR ION
Authors:Li, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Liu, Y, Min, J.
Deposit date:2021-11-24
Release date:2022-10-05
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
6TW5
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BU of 6tw5 by Molmil
Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917
Descriptor: 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Brannigan, J.A.
Deposit date:2020-01-12
Release date:2021-07-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917
To Be Published
7VKK
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BU of 7vkk by Molmil
Crystal structure of D. melanogaster SAMTOR V66W/E67P mutant
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-adenosylmethionine sensor upstream of mTORC1, SULFATE ION
Authors:Zhang, T, Ding, J.
Deposit date:2021-09-30
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.55 Å)
Cite:Molecular mechanism of S -adenosylmethionine sensing by SAMTOR in mTORC1 signaling.
Sci Adv, 8, 2022

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数据于2025-10-01公开中

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