6C7A
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![BU of 6c7a by Molmil](/molmil-images/mine/6c7a) | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
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6C78
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![BU of 6c78 by Molmil](/molmil-images/mine/6c78) | Substrate Binding Induces Conformational Changes In A Class A Beta Lactamase That Primes It For Catalysis | Descriptor: | Beta-lactamase Toho-1 | Authors: | Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M, Coates, L. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | NEUTRON DIFFRACTION (1.75 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
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6C79
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![BU of 6c79 by Molmil](/molmil-images/mine/6c79) | Conformational Changes in a Class A Beta lactamase that Prime it for Catalysis | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase Toho-1, SULFATE ION | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Cooper, S.J, Weiss, K.L, Ginell, S.L, Parks, J.M. | Deposit date: | 2018-01-22 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis Acs Catalysis, 8, 2018
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5KSC
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![BU of 5ksc by Molmil](/molmil-images/mine/5ksc) | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1 | Authors: | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | Deposit date: | 2016-07-08 | Release date: | 2016-11-09 | Last modified: | 2019-12-04 | Method: | NEUTRON DIFFRACTION (2.1 Å) | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate. Antimicrob. Agents Chemother., 61, 2017
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5G18
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![BU of 5g18 by Molmil](/molmil-images/mine/5g18) | Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, BETA-LACTAMASE CTX-M-97, SULFATE ION | Authors: | Vandavasi, V.G, Weiss, K.L, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | Deposit date: | 2016-03-23 | Release date: | 2016-11-09 | Last modified: | 2019-10-23 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate. Antimicrob. Agents Chemother., 61, 2017
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4XQD
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![BU of 4xqd by Molmil](/molmil-images/mine/4xqd) | X-ray structure analysis of xylanase-WT at pH4.0 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-19 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQW
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![BU of 4xqw by Molmil](/molmil-images/mine/4xqw) | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XPV
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![BU of 4xpv by Molmil](/molmil-images/mine/4xpv) | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-18 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQ4
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![BU of 4xq4 by Molmil](/molmil-images/mine/4xq4) | X-ray structure analysis of xylanase - N44D | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | Deposit date: | 2015-01-19 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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3X2U
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![BU of 3x2u by Molmil](/molmil-images/mine/3x2u) | Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Substrate Peptide, ... | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | Deposit date: | 2015-01-02 | Release date: | 2015-12-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation. Structure, 23, 2015
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7S4B
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![BU of 7s4b by Molmil](/molmil-images/mine/7s4b) | |
7S3S
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![BU of 7s3s by Molmil](/molmil-images/mine/7s3s) | |
7S3K
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![BU of 7s3k by Molmil](/molmil-images/mine/7s3k) | |
8EYP
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![BU of 8eyp by Molmil](/molmil-images/mine/8eyp) | Joint X-ray/neutron structure of Salmonella typhimurium tryptophan synthase internal aldimine from microgravity-grown crystal | Descriptor: | SODIUM ION, Tryptophan synthase alpha chain, Tryptophan synthase beta chain | Authors: | Drago, V.N, Kovalevsky, A, Blakeley, M.P, Forsyth, V.T, Mueser, T.C. | Deposit date: | 2022-10-28 | Release date: | 2024-02-14 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | Neutron diffraction from a microgravity-grown crystal reveals the active site hydrogens of the internal aldimine form of tryptophan synthase. Cell Rep Phys Sci, 5, 2024
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8EZC
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![BU of 8ezc by Molmil](/molmil-images/mine/8ezc) | |
8EYS
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5E5J
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![BU of 5e5j by Molmil](/molmil-images/mine/5e5j) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Kovalevsky, A.Y, Gerlits, O.O. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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5E5K
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![BU of 5e5k by Molmil](/molmil-images/mine/5e5k) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | Authors: | Kovalevsky, A.Y, Das, A. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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2A2K
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![BU of 2a2k by Molmil](/molmil-images/mine/2a2k) | Crystal Structure of an active site mutant, C473S, of Cdc25B Phosphatase Catalytic Domain | Descriptor: | CHLORIDE ION, M-phase inducer phosphatase 2, SULFATE ION | Authors: | Sohn, J, Parks, J, Buhrman, G, Brown, P, Kristjansdottir, K, Safi, A, Yang, W, Edelsbrunner, H, Rudolph, J. | Deposit date: | 2005-06-22 | Release date: | 2006-01-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Experimental Validation of the Docking Orientation of Cdc25 with Its Cdk2-CycA Protein Substrate. Biochemistry, 44, 2005
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5ZKZ
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![BU of 5zkz by Molmil](/molmil-images/mine/5zkz) | |
5ZIW
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![BU of 5ziw by Molmil](/molmil-images/mine/5ziw) | |
5ZII
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5ZO0
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![BU of 5zo0 by Molmil](/molmil-images/mine/5zo0) | Neutron structure of xylanase at pD5.4 | Descriptor: | Endo-1,4-beta-xylanase 2 | Authors: | Wan, Q, Li, Z.H. | Deposit date: | 2018-04-12 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | NEUTRON DIFFRACTION (1.648 Å) | Cite: | Neutron structure of xylanase at pD5.4 To be published
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4S2G
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![BU of 4s2g by Molmil](/molmil-images/mine/4s2g) | Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 5.8 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4S2D
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![BU of 4s2d by Molmil](/molmil-images/mine/4s2d) | Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A.Y, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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