5HIF
 
 | | Crystal structure of a reconstructed lactonase ancestor, Anc1-MPH, of the bacterial methyl parathion hydrolase, MPH. | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ZINC ION, ... | | Authors: | Baier, F, Carr, P.D, Jackson, C.J. | | Deposit date: | 2016-01-11 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | to be published
To Be Published
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4IAR
 | | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target) | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Ergotamine | | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for molecular recognition at serotonin receptors.
Science, 340, 2013
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4IAQ
 | | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with dihydroergotamine (PSI Community Target) | | Descriptor: | Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Dihydroergotamine | | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for molecular recognition at serotonin receptors.
Science, 340, 2013
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8GXP
 | | Complex structure of RORgama with betulinic acid | | Descriptor: | Betulinic acid, Nuclear receptor ROR-gamma | | Authors: | Zhang, X.L, Xu, C, Bai, F. | | Deposit date: | 2022-09-20 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists.
Eur.J.Med.Chem., 257, 2023
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8KI4
 | | Crystal structure of human HSP90 in intermediate state | | Descriptor: | 1,2-ETHANEDIOL, Heat shock protein HSP 90-alpha | | Authors: | Xu, C, Zhang, X.L, Bai, F. | | Deposit date: | 2023-08-22 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies.
Jacs Au, 4, 2024
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8W8K
 | | Crystal structures of HSP90 and the compound Ganetespid in the "closed" conformation | | Descriptor: | 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Xu, C, Zhang, X.L, Bai, F. | | Deposit date: | 2023-09-03 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies.
Jacs Au, 4, 2024
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8W4V
 | | Crystal structure of human HSP90 in complex with compound 4 | | Descriptor: | 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Xu, C, Zhang, X.L, Bai, F. | | Deposit date: | 2023-08-25 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies.
Jacs Au, 4, 2024
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7WVK
 | | Crystal structure of human WDR5 in complex with compound 19 | | Descriptor: | 1,2-ETHANEDIOL, 1-[2,5-bis(chloranyl)phenyl]sulfonylbenzimidazole, GLYCEROL, ... | | Authors: | Han, Q.L, Zhang, X.L, Wang, L, Ren, P.X, Cao, Y, Li, K, Bai, F. | | Deposit date: | 2022-02-10 | | Release date: | 2022-10-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery, evaluation and mechanism study of WDR5-targeted small molecular inhibitors for neuroblastoma.
Acta Pharmacol.Sin., 44, 2023
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6C2C
 | | The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ZINC ION, ... | | Authors: | Hong, N.-S, Jackson, C.J, Carr, P.D, Tokuriki, N, Baier, F, Yang, G. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Higher-order epistasis shapes the fitness landscape of a xenobiotic-degrading enzyme.
Nat.Chem.Biol., 15, 2019
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4IKF
 | | PFV intasome with inhibitor MB-76 | | Descriptor: | 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', AMMONIUM ION, ... | | Authors: | Taltynov, O, Demeulemeester, J, Desimmie, B.A, Suchaud, V, Billamboz, M, Lion, C, Bailly, F, Debyser, Z, Cotelle, P, Christ, F, Strelkov, S.V. | | Deposit date: | 2012-12-26 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | 2-Hydroxyisoquinoline-1,3(2H,4H)-diones (HIDs), novel inhibitors of HIV integrase with a high barrier to resistance.
Acs Chem.Biol., 8, 2013
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5EH9
 | | Indirect contributions of mutations underlie optimization of new enzyme function | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, GLYCEROL, N-acyl homoserine lactonase AiiA, ... | | Authors: | Hong, N.-S, Jackson, C.J, Tokuriki, N, Yang, G, Baier, F. | | Deposit date: | 2015-10-28 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Conformational Tinkering Drives Evolution of a Promiscuous Activity through Indirect Mutational Effects.
Biochemistry, 55, 2016
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2GSY
 | | The 2.6A structure of Infectious Bursal Virus Derived T=1 Particles | | Descriptor: | CALCIUM ION, polyprotein | | Authors: | Garriga, D, Querol-Audi, J, Abaitua, F, Saugar, I, Pous, J, Verdaguer, N, Caston, J.R, Rodriguez, J.F. | | Deposit date: | 2006-04-27 | | Release date: | 2006-07-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The 2.6-angstrom structure of infectious bursal disease virus-derived t=1 particles reveals new stabilizing elements of the virus capsid.
J.Virol., 80, 2006
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2QJ1
 | | Crystal structure of infectious bursal disease virus VP1 polymerase incubated with an oligopeptide mimicking the VP3 C-terminus | | Descriptor: | Infectious bursal disease virus VP1 polymerase | | Authors: | Garriga, D, Navarro, A, Querol-Audi, J, Abaitua, F, Rodriguez, J.F, Verdaguer, N. | | Deposit date: | 2007-07-06 | | Release date: | 2007-11-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.48 Å) | | Cite: | Unprecedented activation mechanism of a non-canonical RNA-dependent RNA polymerase
To be Published
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2R72
 | | Crystal structure of infectious bursal disease virus VP1 polymerase, incubated with Mg2+ ion. | | Descriptor: | INFECTIOUS BURSAL DISEASE VIRUS VP1 POLYMERASE, MAGNESIUM ION | | Authors: | Garriga, D, Navarro, A, Querol-Audi, J, Abaitua, F, Rodriguez, J.F, Verdaguer, N. | | Deposit date: | 2007-09-07 | | Release date: | 2007-11-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Activation mechanism of a noncanonical RNA-dependent RNA polymerase.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2R70
 | | Crystal structure of infectious bursal disease virus VP1 polymerase, cocrystallized with an oligopeptide mimicking the VP3 C-terminus. | | Descriptor: | INFECTIOUS BURSAL VIRUS VP1 POLYMERASE | | Authors: | Garriga, D, Navarro, A, Querol-Audi, J, Abaitua, F, Rodriguez, J.F, Verdaguer, N. | | Deposit date: | 2007-09-07 | | Release date: | 2007-11-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Activation mechanism of a noncanonical RNA-dependent RNA polymerase.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2PUS
 | | Unprecedented activation mechanism of a non-canonical RNA-dependent RNA polymerase | | Descriptor: | IBDV VP1 RNA-dependant RNA polymerase | | Authors: | Garriga, D, Navarro, A, Querol-Audi, J, Abaitua, F, Rodriguez, J.F, Verdaguer, N. | | Deposit date: | 2007-05-09 | | Release date: | 2007-11-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Activation mechanism of a noncanonical RNA-dependent RNA polymerase.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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3U18
 | | Chicago Sky Blue 6B, A Novel Inhibitor for Macrophage Migration Inhibitory Factor | | Descriptor: | 1,2-ETHANEDIOL, 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid), GLYCEROL, ... | | Authors: | Asojo, O.A. | | Deposit date: | 2011-09-29 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Novel Allosteric Inhibitor of Macrophage Migration Inhibitory Factor (MIF).
J.Biol.Chem., 287, 2012
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6BM9
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5K4M
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5JQJ
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3OLD
 | | Crystal structure of alpha-amylase in complex with acarviostatin I03 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, ... | | Authors: | Qin, X, Ren, L. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes
J.Struct.Biol., 174, 2011
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3OLG
 | | Structures of human pancreatic alpha-amylase in complex with acarviostatin III03 | | Descriptor: | (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Qin, X, Ren, L. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes.
J.Struct.Biol., 174, 2011
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3OLE
 | | Structures of human pancreatic alpha-amylase in complex with acarviostatin II03 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, ... | | Authors: | Qin, X, Ren, L. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes.
J.Struct.Biol., 174, 2011
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3OLI
 | | Structures of human pancreatic alpha-amylase in complex with acarviostatin IV03 | | Descriptor: | (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Qin, X, Ren, L. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes.
J.Struct.Biol., 174, 2011
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3TOP
 | | Crystral Structure of the C-terminal Subunit of Human Maltase-Glucoamylase in Complex with Acarbose | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Maltase-glucoamylase, intestinal | | Authors: | Shen, Y, Qin, X.H, Ren, L.M. | | Deposit date: | 2011-09-06 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.881 Å) | | Cite: | Structural insight into substrate specificity of human intestinal maltase-glucoamylase
Protein Cell, 2, 2011
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