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6U7U
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BU of 6u7u by Molmil
NMR solution structure of triazole bridged matriptase inhibitor
Descriptor: 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ARG-ALA-PHE-PRO-ASP
Authors:White, A.M, Harvey, P.J, Durek, T, Craik, D.J.
Deposit date:2019-09-03
Release date:2020-04-22
Last modified:2024-10-23
Method:SOLUTION NMR
Cite:Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
8DJ9
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BU of 8dj9 by Molmil
Carbonic Anhydrase II in complex with Ibuprofen
Descriptor: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, ...
Authors:Combs, J.C, McKenna, R, Andring, J.T.
Deposit date:2022-06-30
Release date:2022-11-09
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Ibuprofen: a weak inhibitor of carbonic anhydrase II.
Acta Crystallogr.,Sect.F, 78, 2022
7S13
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BU of 7s13 by Molmil
Crystal structure of Fab in complex with mouse CD96 dimer
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, ...
Authors:Lee, P.S, Barman, I, Strop, P.
Deposit date:2021-08-31
Release date:2021-10-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Antibody blockade of CD96 by distinct molecular mechanisms.
Mabs, 13, 2021
8WN6
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BU of 8wn6 by Molmil
Crystal structure of GH1 beta-glucosidase Td2F2 E352Q sophorose complex
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, MALONIC ACID, SODIUM ION, ...
Authors:Lin, C.C, Lu, T.J, Fushinobu, S.
Deposit date:2023-10-05
Release date:2025-01-15
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural Basis for Specific Hydrolysis and Synthesis of beta-1-2-glucosidic linkage by Glucose-tolerant beta-glucosidase Td2F2
To Be Published
5KFZ
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BU of 5kfz by Molmil
Human DNA polymerase eta-DNA ternary complex: reaction first with 1 mM Mn2+ for 1800s then with 5 mM Mn2+ for 60s at 14 degree
Descriptor: 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DIPHOSPHATE, ...
Authors:Gao, Y, Yang, W.
Deposit date:2016-06-12
Release date:2016-06-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Capture of a third Mg2+ is essential for catalyzing DNA synthesis.
Science, 352, 2016
7RW5
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BU of 7rw5 by Molmil
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 1
Descriptor: (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
Authors:Jin, L, Padyana, A.K.
Deposit date:2021-08-19
Release date:2022-03-23
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
8AO3
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BU of 8ao3 by Molmil
Specific covalent inhibitor of ERK2
Descriptor: 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Cleasby, A.
Deposit date:2022-08-08
Release date:2022-09-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.778 Å)
Cite:X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
8OXE
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BU of 8oxe by Molmil
Inositol 1,3,4-trisphosphate 5/6-kinase 1 from Solanum tuberosum (StITPK1) in complex with ADP/Mg2+
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Inositol-tetrakisphosphate 1-kinase, MAGNESIUM ION
Authors:Faba-Rodriguez, R, Li, A.W.H, Brearley, C.A, Hemmings, A.M.
Deposit date:2023-05-02
Release date:2024-03-27
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Crystal Structure and Enzymology of Solanum tuberosum Inositol Tris/Tetrakisphosphate Kinase 1 ( St ITPK1).
Biochemistry, 63, 2024
8WS7
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BU of 8ws7 by Molmil
Cryo-EM mini structure of Cas12-1 with 10 nt complementary heteroduplex
Descriptor: Cas12-1, NTS, TS, ...
Authors:Kuo, Z, Xi, Z.
Deposit date:2023-10-16
Release date:2025-04-16
Last modified:2025-07-02
Method:ELECTRON MICROSCOPY (3.26 Å)
Cite:Cryo-EM mini structure of Cas12-1 with 10 nt complementary heteroduplex
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
6VVJ
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BU of 6vvj by Molmil
Cap1G-TPUA
Descriptor: RNA (130-MER)
Authors:Summers, M.F, Brown, J.D.
Deposit date:2020-02-18
Release date:2020-04-29
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural basis for transcriptional start site control of HIV-1 RNA fate.
Science, 368, 2020
8WRR
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BU of 8wrr by Molmil
Cryo-EM structure of Cas12-1 with 10 nt complementary heteroduplex
Descriptor: Cryo-EM structure of Cas12-1 with 5 nt complementary heteroduplex, NTS, RNA (39-MER), ...
Authors:Zhang, X, Zhang, K.
Deposit date:2023-10-16
Release date:2025-04-16
Last modified:2025-06-18
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structure of Cas12-1 with 10 nt complementary heteroduplex
To Be Published
9DHB
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BU of 9dhb by Molmil
STRUCTURE OF SERINE HYDROXYMETHYLTRANSFERASE 5 FROM GLYCINE MAX CULTIVAR ESSEX COMPLEXED WITH PLP-GLYCINE AND 5-FORMYLTETRAHYDROFOLATE
Descriptor: 1,2-ETHANEDIOL, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, ...
Authors:Beamer, L.J, Owuocha, L.F.
Deposit date:2024-09-03
Release date:2025-09-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:STRUCTURE OF SERINE HYDROXYMETHYLTRANSFERASE 5 FROM GLYCINE MAX CULTIVAR ESSEX COMPLEXED WITH PLP-GLYCINE AND 5-FORMYLTETRAHYDROFOLATE
To Be Published
8WRQ
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BU of 8wrq by Molmil
Cryo-EM structure of Cas12-1 with 14 nt complementary heteroduplex
Descriptor: Cas12-1, CrRNA, NTS, ...
Authors:Zhang, K, Zhang, X.
Deposit date:2023-10-16
Release date:2025-04-16
Last modified:2025-06-18
Method:ELECTRON MICROSCOPY (3.05 Å)
Cite:Cryo-EM structure of Cas12-1 with 14 nt complementary heteroduplex
To Be Published
8WS9
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BU of 8ws9 by Molmil
Cryo-EM mini structure of Cas12-1 with 5 nt complementary heteroduplex
Descriptor: Cas12-1, NTS, TS, ...
Authors:Kuo, Z, Xi, Z.
Deposit date:2023-10-17
Release date:2025-04-16
Last modified:2025-06-18
Method:ELECTRON MICROSCOPY (3.78 Å)
Cite:Cryo-EM mini structure of Cas12-1 with 5 nt complementary heteroduplex
To Be Published
8APF
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BU of 8apf by Molmil
rotational state 2a of the Trypanosoma brucei mitochondrial ATP synthase dimer
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ...
Authors:Muehleip, A, Gahura, O, Zikova, A, Amunts, A.
Deposit date:2022-08-09
Release date:2022-10-26
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
8WRS
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BU of 8wrs by Molmil
Cryo-EM structure of Cas12-1 with 5 nt complementary heteroduplex
Descriptor: Cas12-1, NTS, RNA, ...
Authors:Kuo, Z, Xi, Z.
Deposit date:2023-10-16
Release date:2025-04-16
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (2.93 Å)
Cite:Cryo-EM structure of Cas12-1 with 5 nt complementary heteroduplex
To Be Published
8APD
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BU of 8apd by Molmil
rotational state 1d of the Trypanosoma brucei mitochondrial ATP synthase dimer
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ...
Authors:Muehleip, A, Gahura, O, Zikova, A, Amunts, A.
Deposit date:2022-08-09
Release date:2022-10-26
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
8WRP
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BU of 8wrp by Molmil
Cryo-EM structure of Cas12-1 with 20 nt complementary heteroduplex
Descriptor: Cas12-1, DNA (28-MER), DNA (5'-D(P*TP*GP*GP*CP*CP*AP*AP*TP*TP*C)-3'), ...
Authors:Kuo, Z, Xi, Z.
Deposit date:2023-10-16
Release date:2025-04-16
Last modified:2025-07-02
Method:ELECTRON MICROSCOPY (2.83 Å)
Cite:Cryo-EM mini structure of Cas12-1 with 5 nt complementary heteroduplex
To Be Published
5XVU
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BU of 5xvu by Molmil
Crystal structure of the protein kinase CK2 catalytic domain from Plasmodium falciparum bound to ATP
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ...
Authors:El Sahili, A, Lescar, J, Ruiz-Carrillo, D, Lin, J.Q.
Deposit date:2017-06-28
Release date:2017-07-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:The protein kinase CK2 catalytic domain from Plasmodium falciparum: crystal structure, tyrosine kinase activity and inhibition.
Sci Rep, 8, 2018
5KGI
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BU of 5kgi by Molmil
Crystal structure of PIM1 with inhibitor 2-[3,4-bis(chloranyl)phenoxy]ethanamine
Descriptor: 1,2-ETHANEDIOL, 2-[3,4-bis(chloranyl)phenoxy]ethanamine, SULFATE ION, ...
Authors:Ferguson, A.D.
Deposit date:2016-06-13
Release date:2017-08-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structure of PIM1 in complex with inhibitor
To Be Published
9HRC
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BU of 9hrc by Molmil
Structure of MNK2 in complex with inhibitor NUCC-0201049
Descriptor: 1-[5-chloranyl-4-[(3~{R})-pyrrolidin-3-yl]oxy-pyrimidin-2-yl]benzimidazole, GLYCEROL, MAP kinase-interacting serine/threonine-protein kinase 2, ...
Authors:Schiltz, G.E, Vagadia, P.V.
Deposit date:2024-12-17
Release date:2025-03-12
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (3.161 Å)
Cite:Discovery of Potent and Selective MNK Kinase Inhibitors for the Treatment of Leukemia.
J.Med.Chem., 68, 2025
6BG9
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BU of 6bg9 by Molmil
HYBRID NMR/CRYO-EM STRUCTURE OF THE HIV-1 RNA DIMERIZATION SIGNAL
Descriptor: RNA dimerization signal
Authors:Summers, M.F.
Deposit date:2017-10-27
Release date:2018-02-21
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (9 Å), SOLUTION NMR
Cite:Structure of the 30 kDa HIV-1 RNA Dimerization Signal by a Hybrid Cryo-EM, NMR, and Molecular Dynamics Approach.
Structure, 26, 2018
8AP6
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BU of 8ap6 by Molmil
Trypanosoma brucei mitochondrial F1Fo ATP synthase dimer
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ...
Authors:Muehleip, A, Gahura, O, Zikova, A, Amunts, A.
Deposit date:2022-08-09
Release date:2022-12-07
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Nat Commun, 13, 2022
5GV1
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BU of 5gv1 by Molmil
Crystal structure of ENZbleach xylanase wild type
Descriptor: Endo-1,4-beta-xylanase
Authors:Chitnumsub, P, Jaruwat, A, Boonyapakorn, K, Noytanom, K.
Deposit date:2016-09-01
Release date:2017-08-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-based protein engineering for thermostable and alkaliphilic enhancement of endo-beta-1,4-xylanase for applications in pulp bleaching
J. Biotechnol., 259, 2017

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