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6TNB
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BU of 6tnb by Molmil
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41
Descriptor: (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK
Authors:Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M.
Deposit date:2019-12-06
Release date:2020-05-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
5XG9
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BU of 5xg9 by Molmil
Crystal Structure of PEG-bound SH3 domain of Myosin IB from Entamoeba histolytica
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, PENTAETHYLENE GLYCOL, ...
Authors:Gautam, G, Gourinath, S.
Deposit date:2017-04-13
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystal structure of the PEG-bound SH3 domain of myosin IB from Entamoeba histolytica reveals its mode of ligand recognition
Acta Crystallogr D Struct Biol, 73, 2017
6TEW
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BU of 6tew by Molmil
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27
Descriptor: 1,2-ETHANEDIOL, 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha'
Authors:Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A.
Deposit date:2019-11-12
Release date:2020-07-08
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.082 Å)
Cite:Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2.
J.Med.Chem., 63, 2020
2PFO
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BU of 2pfo by Molmil
DNA Polymerase lambda in complex with DNA and dUPNPP
Descriptor: 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, DNA polymerase lambda, ...
Authors:Garcia-Diaz, M, Bebenek, K, Krahn, J.M, Pedersen, L.C, Kunkel, T.A.
Deposit date:2007-04-05
Release date:2007-05-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Role of the catalytic metal during polymerization by DNA polymerase lambda.
DNA Repair, 6, 2007
5NQZ
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BU of 5nqz by Molmil
Structure of a fHbp(V1.1):PorA(P1.16) chimera. Fusion at fHbp position 309.
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Factor H binding protein,Major outer membrane protein P.IA,Factor H binding protein, ...
Authors:Johnson, S, Hollingshead, S, Lea, S.M, Tang, C.M.
Deposit date:2017-04-21
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structure-based design of chimeric antigens for multivalent protein vaccines.
Nat Commun, 9, 2018
6RGG
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BU of 6rgg by Molmil
Photorhabdus laumondii lectin PLL2 in complex with O-methylated PGL-1-derived disaccharide
Descriptor: 1,2-ETHANEDIOL, 3,6-O-dimethyl-D-glucose, 6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose, ...
Authors:Houser, J, Fujdiarova, E, Wimmerova, M.
Deposit date:2019-04-16
Release date:2020-07-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system.
Febs J., 288, 2021
7UN8
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BU of 7un8 by Molmil
SfSTING with c-di-GMP single 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
5NGT
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BU of 5ngt by Molmil
Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
Descriptor: 7,8-dihydro-8-oxoguanine triphosphatase, 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine, SULFATE ION
Authors:Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P.
Deposit date:2017-03-20
Release date:2017-10-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
7UNA
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BU of 7una by Molmil
SfSTING with cGAMP (masked)
Descriptor: 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-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 (4 Å)
Cite:Cryo-EM structure of an active bacterial TIR-STING filament complex.
Nature, 608, 2022
7CNZ
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BU of 7cnz by Molmil
Crystal structure of 10PE bound PSD from E. coli (2.70 A)
Descriptor: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, PHOSPHATE ION, Phosphatidylserine decarboxylase alpha chain, ...
Authors:Kim, J, Cho, G.
Deposit date:2020-08-03
Release date:2021-03-24
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural insights into phosphatidylethanolamine formation in bacterial membrane biogenesis.
Sci Rep, 11, 2021
5UOF
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BU of 5uof by Molmil
Crystal structure of alpha,alpha-trehalose 6-phosphate sythase from Burkholderia multivorans
Descriptor: 1,2-ETHANEDIOL, Alpha,alpha-trehalose-phosphate synthase (UDP-forming), SERINE, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2017-01-31
Release date:2017-02-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of alpha,alpha-trehalose 6-phosphate sythase from Burkholderia multivorans
to be published
9HNC
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BU of 9hnc by Molmil
Crystal structure of potassium-independent L-asparaginase from Phaseolus vulgaris (PvAIII, PvAspG2)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Loch, J.I, Pierog, I, Imiolczyk, B, Barciszewski, J, Marsolais, F, Gilski, M, Jaskolski, M.
Deposit date:2024-12-10
Release date:2025-05-14
Method:X-RAY DIFFRACTION (1.879 Å)
Cite:Unique double-helical packing of protein molecules in the crystal of potassium-independent L-asparaginase from common bean.
Acta Crystallogr D Struct Biol, 81, 2025
7H1X
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BU of 7h1x by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z53833304
Descriptor: 1-ethyl-1H-benzimidazole, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.398 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
7H1V
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BU of 7h1v by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31113727
Descriptor: 1-(pyridin-2-yl)piperidin-4-one, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
7H1O
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BU of 7h1o by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1962142017
Descriptor: 1,3-oxazol-4-ylmethanamine, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
5ZAP
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BU of 5zap by Molmil
Atomic structure of the herpes simplex virus type 2 B-capsid
Descriptor: Major capsid protein, Small capsomere-interacting protein, Triplex capsid protein 1, ...
Authors:Yuan, S, Wang, J.L, Zhu, D.J, Wang, N, Gao, Q, Chen, W.Y, Tang, H, Wang, J.Z, Zhang, X.Z, Liu, H.R, Rao, Z.H, Wang, X.X.
Deposit date:2018-02-08
Release date:2018-04-18
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structure of a herpesvirus capsid at 3.1 angstrom.
Science, 360, 2018
7H1P
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BU of 7h1p by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z425338146
Descriptor: 1-[4-(methylsulfonyl)phenyl]piperazine, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
6DP7
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BU of 6dp7 by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 500 mM Mn2+ and 200 mM K+ for 40 s at 21 C
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), IODIDE ION, ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.381 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
7H29
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BU of 7h29 by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184613
Descriptor: 1,3-benzothiazole-6-sulfonamide, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F.
Deposit date:2024-04-03
Release date:2024-05-08
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
5ZA1
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BU of 5za1 by Molmil
Ligand complex of RORgt LBD
Descriptor: 1,2-ETHANEDIOL, 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide, DIMETHYLFORMAMIDE, ...
Authors:Yamamoto, S, Yamaguchi, H.
Deposit date:2018-02-06
Release date:2018-10-31
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (ROR gamma t) inhibitor, S18-000003.
Bioorg. Med. Chem. Lett., 28, 2018
5ZVX
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BU of 5zvx by Molmil
Crystal structure of K86A mutant of phosphomannose isomerase from Salmonella typhimurium
Descriptor: 1,2-ETHANEDIOL, Mannose-6-phosphate isomerase, ZINC ION
Authors:Bangera, M, Murthy, M.R.N.
Deposit date:2018-05-13
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and functional insights into phosphomannose isomerase: the role of zinc and catalytic residues.
Acta Crystallogr D Struct Biol, 75, 2019
5ZWA
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BU of 5zwa by Molmil
Crystal structure of Pyridoxal kinase (PdxK) from Salmonella typhimurium in complex with ADP, PL-linked to Lys233 via Schiff base in protomer A and the product (PLP) in protomer B
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ...
Authors:Deka, G, Benazir, J.F, Kalyani, J.N, Savithri, H.S, Murthy, M.R.N.
Deposit date:2018-05-14
Release date:2019-05-29
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural and functional studies on Salmonella typhimurium pyridoxal kinase: the first structural evidence for the formation of Schiff base with the substrate.
Febs J., 286, 2019
7BU3
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BU of 7bu3 by Molmil
Structure of alcohol dehydrogenase YjgB in complex with NADP from Escherichia coli
Descriptor: ASPARTIC ACID, Alcohol dehydrogenase, DI(HYDROXYETHYL)ETHER, ...
Authors:Nguyen, G.T, Kim, Y.-G, Ahn, J.-W, Chang, J.H.
Deposit date:2020-04-03
Release date:2020-05-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis for Broad Substrate Selectivity of Alcohol Dehydrogenase YjgB from Escherichia coli .
Molecules, 25, 2020
5HKG
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BU of 5hkg by Molmil
Total chemical synthesis, refolding and crystallographic structure of a fully active immunophilin: calstabin 2 (FKBP12.6).
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ...
Authors:Sirigu, S, Huet, T, Bacchi, M, Jullian, M, Fould, B, Ferry, G, Vuillard, L, Chavas, L, Puget, K, Nosjean, O, Boutin, J.A.
Deposit date:2016-01-14
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Total chemical synthesis, refolding, and crystallographic structure of fully active immunophilin calstabin 2 (FKBP12.6).
Protein Sci., 25, 2016
6RU2
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BU of 6ru2 by Molmil
Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-glucuronoyl methylesterase, ...
Authors:Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S.
Deposit date:2019-05-27
Release date:2020-03-18
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:The structural basis of fungal glucuronoyl esterase activity on natural substrates.
Nat Commun, 11, 2020

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