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4BV7
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BU of 4bv7 by Molmil
Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV.
Descriptor: 3-(4-piperidyl)propanoic acid, ACETATE ION, APOLIPOPROTEIN(A)
Authors:Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W.
Deposit date:2013-06-25
Release date:2014-07-09
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
To be Published
6QGB
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BU of 6qgb by Molmil
Crystal structure of Ideonella sakaiensis MHETase bound to benzoic acid
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, BENZOIC ACID, CALCIUM ION, ...
Authors:Palm, G.J, Reisky, L, Boettcher, D, Mueller, H, Michels, E.A.P, Walczak, C, Berndt, L, Weiss, M.S, Bornscheuer, U.T, Weber, G.
Deposit date:2019-01-10
Release date:2019-04-03
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Nat Commun, 10, 2019
4RO5
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BU of 4ro5 by Molmil
Crystal structure of the SAT domain from the non-reducing fungal polyketide synthase CazM
Descriptor: GLYCEROL, SAT domain from CazM
Authors:Winter, J.M, Cascio, D, Sawaya, M.R, Tang, Y.
Deposit date:2014-10-27
Release date:2015-09-09
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Biochemical and Structural Basis for Controlling Chemical Modularity in Fungal Polyketide Biosynthesis.
J.Am.Chem.Soc., 137, 2015
4BVD
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BU of 4bvd by Molmil
Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV.
Descriptor: 5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide, APOLIPOPROTEIN(A), CHLORIDE ION
Authors:Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W.
Deposit date:2013-06-25
Release date:2014-07-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
To be Published
4RRO
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BU of 4rro by Molmil
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Descriptor: (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION
Authors:Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P.
Deposit date:2014-11-06
Release date:2014-12-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
1VTD
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BU of 1vtd by Molmil
UNUSUAL HELICAL PACKING IN CRYSTALS OF DNA BEARING A MUTATION HOT SPOT
Descriptor: DNA (5'-D(*AP*CP*CP*GP*GP*CP*GP*CP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*GP*CP*GP*CP*CP*GP*GP*T)-3')
Authors:Timsit, Y, Westhof, E, Fuchs, R.P.P, Moras, D.
Deposit date:1996-12-12
Release date:2011-07-13
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Unusual helical packing in crystals of DNA bearing a mutation hot spot.
Nature, 341, 1989
3ZP7
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BU of 3zp7 by Molmil
Arg90Cit chorismate mutase of Bacillus subtilis in complex with chorismate and prephenate
Descriptor: (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid, CHORISMATE MUTASE AROH, PREPHENIC ACID
Authors:Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U.
Deposit date:2013-02-26
Release date:2014-04-16
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
3ZP4
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BU of 3zp4 by Molmil
Arg90Cit chorismate mutase of Bacillus subtilis in complex with a transition state analog
Descriptor: 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID, CHORISMATE MUTASE AROH
Authors:Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U.
Deposit date:2013-02-26
Release date:2014-04-16
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
3ZOP
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BU of 3zop by Molmil
Arg90Cit chorismate mutase of Bacillus subtilis at 1.6 A resolution
Descriptor: CHORISMATE MUTASE AROH
Authors:Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U.
Deposit date:2013-02-22
Release date:2014-04-16
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
8R7E
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BU of 8r7e by Molmil
MutSbeta bound to compound CHDI-00898647 in the canonical DNA-mismatch bound form
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Abivertinib, ...
Authors:Thomsen, M, Thieulin-Pardo, G, Steinbacher, S, Brace, G, Tillack, K, Johnson, P, Ritzefeld, M, Schaertl, S, Frush, E, Warfield, B, Ballantyne, G, Lee, J.-H, Witte, D, Finley, M, Prasad, B, Monteagudo, E, Plotnikov, N, Pacifici, R, Maillard, M, Wilkinson, H, Iyer, R, Dominguez, C, Vogt, T, Felsenfeld, D, Haque, T.
Deposit date:2023-11-24
Release date:2024-11-27
Method:X-RAY DIFFRACTION (2.783 Å)
Cite:Identification of orthosteric inhibitors of MutSbeta ATPase function
Chemrxiv, 2024
2C2W
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BU of 2c2w by Molmil
The fluorinase from Streptomyces cattleya is also a chlorinase. Structure of 5'-chloro-5'-deoxyadenosine crystallised in the fluorinase.
Descriptor: 5'-CHLORO-5'-DEOXYADENOSINE, 5'-FLUORO-5'-DEOXYADENOSINE SYNTHASE, CHLORIDE ION
Authors:McEwan, A.R, Naismith, J.H, O'Hagan, D.
Deposit date:2005-09-30
Release date:2005-12-19
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The fluorinase from Streptomyces cattleya is also a chlorinase.
Angew. Chem. Int. Ed. Engl., 45, 2006
3FL3
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BU of 3fl3 by Molmil
X-ray structure of the ligand free non covalent swapped form of the A19P/Q28L/K31C/S32C mutant of bovine pancreatic ribonuclease
Descriptor: Ribonuclease pancreatic, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose
Authors:Merlino, A, Russo Krauss, I, Perillo, M, Mattia, C.A, Ercole, C, Picone, D, Vergara, A, Sica, F.
Deposit date:2008-12-18
Release date:2009-03-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Toward an antitumor form of bovine pancreatic ribonuclease: The crystal structure of three noncovalent dimeric mutants
Biopolymers, 91, 2009
8R7C
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BU of 8r7c by Molmil
MutSbeta bound to compound CHDI-00915542 in the canonical DNA-mismatch bound form
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*CP*AP*TP*CP*GP*AP*TP*CP*GP*CP*AP*GP*CP*TP*TP*CP*AP*GP*AP*TP*AP*G)-3'), ...
Authors:Thomsen, M, Thieulin-Pardo, G, Steinbacher, S, Brace, G, Tillack, K, Johnson, P, Ritzefeld, M, Schaertl, S, Frush, E, Warfield, B, Ballantyne, G, Lee, J.-H, Witte, D, Finley, M, Prasad, B, Monteagudo, E, Plotnikov, N, Pacifici, R, Maillard, M, Wilkinson, H, Iyer, R, Dominguez, C, Vogt, T, Felsenfeld, D, Haque, T.
Deposit date:2023-11-24
Release date:2024-11-27
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Identification of orthosteric inhibitors of MutSbeta ATPase function
Chemrxiv, 2024
1FDV
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BU of 1fdv by Molmil
HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH NAD+
Descriptor: 17-BETA-HYDROXYSTEROID DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION
Authors:Mazza, C, Breton, R, Housset, D, Fontecilla-Camps, J.-C.
Deposit date:1998-01-15
Release date:1998-05-27
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase.
J.Biol.Chem., 273, 1998
2GPT
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BU of 2gpt by Molmil
Crystal structure of Arabidopsis Dehydroquinate dehydratase-shikimate dehydrogenase in complex with tartrate and shikimate
Descriptor: (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-dehydroquinate dehydratase/ shikimate 5-dehydrogenase, L(+)-TARTARIC ACID, ...
Authors:Singh, S.A, Christendat, D.
Deposit date:2006-04-18
Release date:2006-06-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of Arabidopsis dehydroquinate dehydratase-shikimate dehydrogenase and implications for metabolic channeling in the shikimate pathway
Biochemistry, 45, 2006
8R6O
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BU of 8r6o by Molmil
Tubulin-4AZA2996 complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Detyrosinated tubulin alpha-1B chain, ...
Authors:Herman, J, Vanstreels, E, Bardiot, D, Prota, A.E, Olieric, N, Gao, L.-J, Vercruysse, T, Daems, T, Waer, M, Herdewijn, P, Louat, T, Steinmetz, M.O, De Jonghe, S, Sprangers, B, Daelemans, D.
Deposit date:2023-11-22
Release date:2024-11-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:3-nitropyridine analogues as novel microtubule-targeting agents.
Plos One, 19, 2024
6BW4
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BU of 6bw4 by Molmil
Crystal structure of RBBP4 in complex with PRDM16 N-terminal peptide
Descriptor: Histone-binding protein RBBP4, PR domain zinc finger protein 16, UNKNOWN ATOM OR ION
Authors:Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
Deposit date:2017-12-14
Release date:2017-12-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex.
Nucleic Acids Res., 47, 2019
3ZJF
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BU of 3zjf by Molmil
A20 OTU domain with irreversibly oxidised Cys103 from 270 min H2O2 soak.
Descriptor: A20P50, CHLORIDE ION
Authors:Kulathu, Y, Garcia, F.J, Mevissen, T.E.T, Busch, M, Arnaudo, N, Carroll, K.S, Barford, D, Komander, D.
Deposit date:2013-01-17
Release date:2013-03-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Regulation of A20 and Other Otu Deubiquitinases by Reversible Oxidation
Nat.Commun., 4, 2013
3FL0
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BU of 3fl0 by Molmil
X-ray structure of the non covalent swapped form of the Q28L/K31C/S32C mutant of bovine pancreatic ribonuclease in complex with 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE
Descriptor: 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE, Ribonuclease pancreatic
Authors:Merlino, A, Russo Krauss, I, Perillo, M, Mattia, C.A, Ercole, C, Picone, D, Vergara, A, Sica, F.
Deposit date:2008-12-18
Release date:2009-03-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Toward an antitumor form of bovine pancreatic ribonuclease: The crystal structure of three noncovalent dimeric mutants
Biopolymers, 91, 2009
7TPR
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BU of 7tpr by Molmil
Camel nanobodies 7A3 and 8A2 broadly neutralize SARS-CoV-2 variants
Descriptor: Nanobody 7A3, Nanobody 8A2, Spike glycoprotein
Authors:Butay, K.J, Zhu, J, Dandey, V.P, Hong, J, Kwon, H.J, Chen, C.Z, Duan, Z, Li, D, Ren, H, Liang, T, Martin, N, Esposito, D, Ortega-Rodriguez, U, Xu, M, Xie, H, Ho, M, Cachau, R, Borgnia, M.J.
Deposit date:2022-01-25
Release date:2022-04-20
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (2.39 Å)
Cite:Camel nanobodies broadly neutralize SARS-CoV-2 variants
bioRxiv, 2021
7ZX4
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BU of 7zx4 by Molmil
Clathrin N-terminal domain in complex with a HURP phospho-peptide
Descriptor: CHLORIDE ION, Clathrin heavy chain 1, Disks large-associated protein 5, ...
Authors:Kliche, J, Badgujar, D, Dobritzsch, D, Ivarsson, Y.
Deposit date:2022-05-20
Release date:2023-03-29
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Large-scale phosphomimetic screening identifies phospho-modulated motif-based protein interactions.
Mol.Syst.Biol., 19, 2023
7K4R
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BU of 7k4r by Molmil
Crystal structure of Kemp Eliminase HG3 K50Q
Descriptor: Endo-1,4-beta-xylanase
Authors:Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D.
Deposit date:2020-09-16
Release date:2020-12-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020
7K4T
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BU of 7k4t by Molmil
Crystal structure of Kemp Eliminase HG3.17
Descriptor: Endo-1,4-beta-xylanase
Authors:Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D.
Deposit date:2020-09-16
Release date:2020-12-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (0.999 Å)
Cite:How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020
7K4P
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BU of 7k4p by Molmil
Crystal structure of Kemp Eliminase HG3
Descriptor: Endo-1,4-beta-xylanase
Authors:Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D.
Deposit date:2020-09-16
Release date:2020-12-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020
7K4S
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BU of 7k4s by Molmil
Crystal structure of Kemp Eliminase HG3.7
Descriptor: Endo-1,4-beta-xylanase, SULFATE ION
Authors:Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D.
Deposit date:2020-09-16
Release date:2020-12-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020

238582

数据于2025-07-09公开中

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