1SSZ
 
 | | Conformational Mapping of Mini-B: An N-terminal/C-terminal Construct of Surfactant Protein B Using 13C-Enhanced Fourier Transform Infrared (FTIR) Spectroscopy | | Descriptor: | Pulmonary surfactant-associated protein B | | Authors: | Waring, A.J, Walther, F.J, Gordon, L.M, Hernandez-Juviel, J.M, Hong, T, Sherman, M.A, Alonso, C, Alig, T, Braun, A, Bacon, D, Zasadzinski, J.A. | | Deposit date: | 2004-03-24 | | Release date: | 2004-06-15 | | Last modified: | 2024-10-30 | | Method: | INFRARED SPECTROSCOPY | | Cite: | The role of charged amphipathic helices in the structure and function of surfactant protein B.
J.Pept.Res., 66, 2005
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2WHE
 | | Structure of native Beta-Phosphoglucomutase in an open conformation without bound ligands. | | Descriptor: | BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-05-04 | | Release date: | 2009-09-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Atomic Details of Near-Transition State Conformers for Enzyme Phosphoryl Transfer Revealed by Mgf-3 Rather Than by Phosphoranes.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7LX6
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX7
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-phenylethoxy)phenol, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX8
 | | T4 lysozyme mutant L99A | | Descriptor: | 1-chloro-2-(methylsulfanyl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX9
 | | T4 lysozyme mutant L99A | | Descriptor: | (but-3-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOD
 | | T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene | | Descriptor: | 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOC
 | | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOA
 | | T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene | | Descriptor: | 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOF
 | | T4 lysozyme mutant L99A in complex with 2-butylthiophene | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-butylthiophene, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOB
 | | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOJ
 | | T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(3-phenylpropyl)aniline, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOG
 | | T4 lysozyme mutant L99A in complex with 3-butylpyridine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-butylpyridine, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LXA
 | | T4 lysozyme mutant L99A | | Descriptor: | (2-methylprop-2-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4C4N
 | | Crystal structure of the Sonic Hedgehog-heparin complex | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, CALCIUM ION, ... | | Authors: | Whalen, D.M, Malinauskas, T, Gilbert, R.J.C, Siebold, C. | | Deposit date: | 2013-09-05 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structural Insights Into Proteoglycan-Shaped Hedgehog Signaling.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4C4M
 | | Crystal structure of the Sonic Hedgehog-chondroitin-4-sulphate complex | | Descriptor: | ACETATE ION, CALCIUM ION, SONIC HEDGEHOG PROTEIN, ... | | Authors: | Whalen, D.M, Malinauskas, T, Gilbert, R.J.C, Siebold, C. | | Deposit date: | 2013-09-05 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural Insights Into Proteoglycan-Shaped Hedgehog Signaling.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4C7A
 | | Crystal structure of the Smoothened CRD, selenomethionine-labeled | | Descriptor: | SMOOTHENED, SODIUM ION, ZINC ION | | Authors: | Nachtergaele, S, Whalen, D.M, Mydock, L.K, Zhao, Z, Malinauskas, T, Krishnan, K, Ingham, P.W, Covey, D.F, Rohatgi, R, Siebold, C. | | Deposit date: | 2013-09-20 | | Release date: | 2013-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and Function of the Smoothened Extracellular Domain in Vertebrate Hedgehog Signaling
Elife, 2, 2013
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4CNM
 | | Crystal structure of human 5T4 (Wnt-activated inhibitory factor 1, Trophoblast glycoprotein) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ... | | Authors: | Zhao, Y, Malinauskas, T, Harlos, K, Jones, E.Y. | | Deposit date: | 2014-01-23 | | Release date: | 2014-02-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Insights Into the Inhibition of Wnt Signaling by Cancer Antigen 5T4/Wnt-Activated Inhibitory Factor 1.
Structure, 22, 2014
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4C79
 | | Crystal structure of the Smoothened CRD, native | | Descriptor: | SMOOTHENED, SODIUM ION, ZINC ION | | Authors: | Nachtergaele, S, Whalen, D.M, Mydock, L.K, Zhao, Z, Malinauskas, T, Krishnan, K, Ingham, P.W, Covey, D.F, Rohatgi, R, Siebold, C. | | Deposit date: | 2013-09-20 | | Release date: | 2013-11-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Structure and Function of the Smoothened Extracellular Domain in Vertebrate Hedgehog Signaling
Elife, 2, 2013
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2WF6
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6-phosphate and Aluminium tetrafluoride | | Descriptor: | 6-O-phosphono-beta-D-glucopyranose, BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Atomic details of near-transition state conformers for enzyme phosphoryl transfer revealed by MgF-3 rather than by phosphoranes.
Proc. Natl. Acad. Sci. U.S.A., 107, 2010
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2WFA
 | | Structure of Beta-Phosphoglucomutase inhibited with Beryllium trifluoride, in an open conformation. | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Near Attack Conformers Dominate Beta-Phosphoglucomutase Complexes Where Geometry and Charge Distribution Reflect Those of Substrate.
Proc.Natl.Acad.Sci.USA, 109, 2012
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2WF9
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6- phosphate, and Beryllium trifluoride, crystal form 2 | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Near Attack Conformers Dominate Beta-Phosphoglucomutase Complexes Where Geometry and Charge Distribution Reflect Those of Substrate.
Proc.Natl.Acad.Sci.USA, 109, 2012
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2WF8
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6- phosphate, Glucose-1-phosphate and Beryllium trifluoride | | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Near attack conformers dominate beta-phosphoglucomutase complexes where geometry and charge distribution reflect those of substrate.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
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2WF7
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6- phosphonate and Aluminium tetrafluoride | | Descriptor: | 6,7-dideoxy-7-phosphono-beta-D-gluco-heptopyranose, BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Alpha-Fluorophosphonates Reveal How a Phosphomutase Conserves Transition State Conformation Over Hexose Recognition in its Two-Step Reaction.
Proc.Natl.Acad.Sci.USA, 111, 2014
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