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4UJ7
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BU of 4uj7 by Molmil
Structure of the S-layer protein SbsC, domains 5-6
Descriptor: CALCIUM ION, SURFACE LAYER PROTEIN
Authors:Dordic, A, Pavkov-Keller, T, Eder, M, Egelseer, E.M, Davis, K, Mills, D, Sleytr, U.B, Kuehlbrandt, W, Vonck, J, Keller, W.
Deposit date:2015-04-08
Release date:2016-04-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structure of the S-Layer Protein Sbsc, Domains 5-6
To be Published
7OFU
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BU of 7ofu by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester
Descriptor: CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ...
Authors:Srinivasan, V, Ewert, W, Werner, N, Falke, S, Guenther, S, Reinke, P, Sprenger, J, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Wolf, M, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFS
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BU of 7ofs by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol
Descriptor: 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ...
Authors:Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFT
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BU of 7oft by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde
Descriptor: CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ...
Authors:Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
4UID
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BU of 4uid by Molmil
Crystal structure of the S-layer protein SbsC domains 4 and 5
Descriptor: SURFACE LAYER PROTEIN
Authors:Pavkov-Keller, T, Dordic, A, Egelseer, E.M, Sleytr, U.B, Keller, W.
Deposit date:2015-03-27
Release date:2016-04-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the S-Layer Protein Sbsc
To be Published
4UIC
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BU of 4uic by Molmil
Crystal structure of the S-layer protein rSbsC(31-844)
Descriptor: SURFACE LAYER PROTEIN
Authors:Pavkov-Keller, T, Dordic, A, Egelseer, E.M, Sleytr, U.B, Keller, W.
Deposit date:2015-03-27
Release date:2016-04-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:S-Layer Protein Rsbsc(31-844)
To be Published
2XYZ
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BU of 2xyz by Molmil
De Novo model of Bacteriophage P22 virion coat protein
Descriptor: COAT PROTEIN
Authors:Chen, D.-H, Baker, M.L, Hryc, C.F, DiMaio, F, Jakana, J, Wu, W, Dougherty, M, Haase-Pettingell, C, Schmid, M.F, Jiang, W, Baker, D, King, J.A, Chiu, W.
Deposit date:2010-11-19
Release date:2011-02-02
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structural Basis for Scaffolding-Mediated Assembly and Maturation of a DsDNA Virus.
Proc.Natl.Acad.Sci.USA, 108, 2011
2XYY
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BU of 2xyy by Molmil
De Novo model of Bacteriophage P22 procapsid coat protein
Descriptor: COAT PROTEIN
Authors:Chen, D.-H, Baker, M.L, Hryc, C.F, DiMaio, F, Jakana, J, Wu, W, Dougherty, M, Haase-Pettingell, C, Schmid, M.F, Jiang, W, Baker, D, King, J.A, Chiu, W.
Deposit date:2010-11-19
Release date:2011-02-02
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structural Basis for Scaffolding-Mediated Assembly and Maturation of a DsDNA Virus.
Proc.Natl.Acad.Sci.USA, 108, 2011
8C77
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BU of 8c77 by Molmil
Human cathepsin L after reaction with the thiocarbazate inhibitor CID 16725315
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Cathepsin L, ...
Authors:Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A.
Deposit date:2023-01-12
Release date:2023-01-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
2XPW
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BU of 2xpw by Molmil
TetR(D) in complex with oxytetracycline and magnesium.
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Dalm, D, Proft, J, Palm, G.J, Hinrichs, W.
Deposit date:2010-08-30
Release date:2011-09-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Tetr(D) in Complex with Oxytetracycline.
To be Published
4LCX
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BU of 4lcx by Molmil
The structure of hemagglutinin from avian-origin H7N9 influenza virus (A/Shanghai/1/2013)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2
Authors:Shi, Y, Zhang, W, Wang, F, Qi, J, Song, H, Wu, Y, Gao, F, Zhang, Y, Fan, Z, Gong, W, Wang, D, Shu, Y, Wang, Y, Yan, J, Gao, G.F.
Deposit date:2013-06-24
Release date:2013-11-06
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.094 Å)
Cite:Structures and receptor binding of hemagglutinins from human-infecting H7N9 influenza viruses.
Science, 342, 2013
4LKJ
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BU of 4lkj by Molmil
The structure of hemagglutinin L226Q mutant (H3 numbering) from a avian-origin H7N9 influenza virus (A/Anhui/1/2013) in complex with avian receptor analog 3'SLNLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, hemagglutinin
Authors:Shi, Y, Zhang, W, Wang, F, Qi, J, Song, H, Wu, Y, Gao, F, Zhang, Y, Fan, Z, Gong, W, Wang, D, Shu, Y, Wang, Y, Yan, J, Gao, G.F.
Deposit date:2013-07-07
Release date:2013-11-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.798 Å)
Cite:Structures and receptor binding of hemagglutinins from human-infecting H7N9 influenza viruses
Science, 342, 2013
4LKI
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BU of 4lki by Molmil
The structure of hemagglutinin L226Q mutant from a avian-origin H7N9 influenza virus (A/Anhui/1/2013)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, hemagglutinin
Authors:Shi, Y, Zhang, W, Wang, F, Qi, J, Song, H, Wu, Y, Gao, F, Zhang, Y, Fan, Z, Gong, W, Wang, D, Shu, Y, Wang, Y, Yan, J, Gao, G.F.
Deposit date:2013-07-07
Release date:2013-11-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structures and receptor binding of hemagglutinins from human-infecting H7N9 influenza viruses
Science, 342, 2013
5M4Z
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BU of 5m4z by Molmil
Crystal structure of the complex of T.spiralis thymidylate synthase with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate, crystallized in the presence of N(5,10)-methylenetetrahydrofolate
Descriptor: GLYCEROL, Thymidylate synthase, [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Authors:Wilk, P, Maj, P, Jarmula, A, Dowiercial, A, Rode, W.
Deposit date:2016-10-19
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.179 Å)
Cite:Molecular Mechanism of Thymidylate Synthase Inhibition by N 4 -Hydroxy-dCMP in View of Spectrophotometric and Crystallographic Studies.
Int J Mol Sci, 22, 2021
5FTX
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BU of 5ftx by Molmil
Structure of surface layer protein SbsC, domains 4-9
Descriptor: CALCIUM ION, SURFACE LAYER PROTEIN, ZINC ION
Authors:Dordic, A, Pavkov-Keller, T, Eder, M, Egelseer, E.M, Davis, K, Mills, D, Sleytr, U.B, Kuehlbrandt, W, Vonck, J, Keller, W.
Deposit date:2016-01-18
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (4.1 Å)
Cite:Structure of Surface Layer Protein Sbsc
To be Published
2XNI
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BU of 2xni by Molmil
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
Descriptor: (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J.
Deposit date:2010-08-02
Release date:2011-08-17
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
2XQR
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BU of 2xqr by Molmil
Crystal structure of plant cell wall invertase in complex with a specific protein inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Hothorn, M, Van den Ende, W, Lammens, W, Rybin, V, Scheffzek, K.
Deposit date:2010-09-07
Release date:2010-10-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structural Insights Into the Ph-Controlled Targeting of Plant Cell-Wall Invertase by a Specific Inhibitor Protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
6W3E
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BU of 6w3e by Molmil
Structure of phosphorylated IRE1 in complex with G-0701
Descriptor: Serine/threonine-protein kinase/endoribonuclease IRE1, methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
Authors:Ferri, E, Wang, W, Joachim, R, Mortara, K.
Deposit date:2020-03-09
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.737 Å)
Cite:Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
6W39
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BU of 6w39 by Molmil
Structure of unphosphorylated IRE1 in complex with G-1749
Descriptor: Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
Authors:Ferri, E, Wang, W, Joachim, R, Mortara, K.
Deposit date:2020-03-09
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.736 Å)
Cite:Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
6W3B
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BU of 6w3b by Molmil
Structure of apo unphosphorylated IRE1
Descriptor: Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W.
Deposit date:2020-03-09
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
1QPI
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BU of 1qpi by Molmil
CRYSTAL STRUCTURE OF TETRACYCLINE REPRESSOR/OPERATOR COMPLEX
Descriptor: DNA (5'-D(*CP*CP*TP*AP*TP*CP*AP*AP*TP*GP*AP*TP*AP*GP*A)-3'), DNA (5'-D(*TP*CP*TP*AP*TP*CP*AP*TP*TP*GP*AP*TP*AP*GP*G)-3'), IMIDAZOLE, ...
Authors:Orth, P, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W.
Deposit date:1999-05-25
Release date:2000-02-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis of gene regulation by the tetracycline inducible Tet repressor-operator system.
Nat.Struct.Biol., 7, 2000
2XA3
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BU of 2xa3 by Molmil
crystal structure of the broadly neutralizing llama VHH D7 and its mode of HIV-1 gp120 interaction
Descriptor: LLAMA HEAVY CHAIN ANTIBODY D7, SULFATE ION
Authors:Hinz, A, Lutje Hulsik, D, Forsman, A, Koh, W, Belrhali, H, Gorlani, A, de Haard, H, Weiss, R.A, Verrips, T, Weissenhorn, W.
Deposit date:2010-03-29
Release date:2010-05-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of the neutralizing Llama V(HH) D7 and its mode of HIV-1 gp120 interaction.
PLoS ONE, 5, 2010
5FCT
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BU of 5fct by Molmil
Mouse thymidylate synthase in ternary complex with FdUMP and methylenetetrahydrofolate.
Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, Thymidylate synthase
Authors:Dowiercial, A, Wilk, P, Jarmula, A, Rode, W.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mouse thymidylate synthase does not show the inactive conformation, observed for the human enzyme
Struct Chem, 2016
2XC4
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BU of 2xc4 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-16
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XC0
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BU of 2xc0 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010

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