6UFE
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![BU of 6ufe by Molmil](/molmil-images/mine/6ufe) | The structure of a potassium selective ion channel at atomic resolution | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Transporter | Authors: | Langan, P.S, Vandavasi, V.G, Sullivan, B, Afonine, P.V, Weiss, K.L. | Deposit date: | 2019-09-24 | Release date: | 2020-08-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. Iucrj, 7, 2020
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6U58
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![BU of 6u58 by Molmil](/molmil-images/mine/6u58) | Toho1 Beta Lactamase Glu166Gln Mutant | Descriptor: | Beta-lactamase, SULFATE ION | Authors: | Langan, P.S, Sullivan, B, Weiss, K.L. | Deposit date: | 2019-08-27 | Release date: | 2020-02-19 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Probing the Role of the Conserved Residue Glu166 in a Class A Beta-Lactamase Using Neutron and X-ray Protein Crystallography Acta Crystallogr.,Sect.D, 76, 2020
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6V8Y
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![BU of 6v8y by Molmil](/molmil-images/mine/6v8y) | Structure of a Sodium Potassium ion Channel | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Roy, R, Weiss, K.L, Coates, L. | Deposit date: | 2019-12-12 | Release date: | 2021-04-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structural plasticity of the selectivity filter in a nonselective ion channel. Iucrj, 8, 2021
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8VJ4
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![BU of 8vj4 by Molmil](/molmil-images/mine/8vj4) | X-ray Counterpart to the Neutron Structure of Peroxide-Soaked Trp161Phe MnSOD | Descriptor: | HYDROGEN PEROXIDE, MANGANESE (II) ION, Superoxide dismutase [Mn], ... | Authors: | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | Deposit date: | 2024-01-05 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition. Biorxiv, 2024
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8VJ0
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![BU of 8vj0 by Molmil](/molmil-images/mine/8vj0) | Neutron Structure of Oxidized Trp161Phe MnSOD | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | Authors: | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | Deposit date: | 2024-01-05 | Release date: | 2024-07-31 | Method: | NEUTRON DIFFRACTION (2.3 Å) | Cite: | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition. Biorxiv, 2024
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8VJ8
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![BU of 8vj8 by Molmil](/molmil-images/mine/8vj8) | X-ray Counterpart to Neutron Structure of Reduced Trp161Phe MnSOD | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | Deposit date: | 2024-01-05 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition. Biorxiv, 2024
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8VHY
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![BU of 8vhy by Molmil](/molmil-images/mine/8vhy) | Neutron Structure of Reduced Trp161Phe MnSOD | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | Authors: | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Coates, L, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | Deposit date: | 2024-01-02 | Release date: | 2024-07-31 | Method: | NEUTRON DIFFRACTION (2.3 Å) | Cite: | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition. Biorxiv, 2024
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8VHW
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![BU of 8vhw by Molmil](/molmil-images/mine/8vhw) | Neutron Structure of Peroxide-Soaked Trp161Phe MnSOD | Descriptor: | HYDROGEN PEROXIDE, MANGANESE (II) ION, Superoxide dismutase [Mn], ... | Authors: | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Coates, L, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | Deposit date: | 2024-01-02 | Release date: | 2024-07-31 | Method: | NEUTRON DIFFRACTION (2.3 Å) | Cite: | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition. Biorxiv, 2024
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8VJ5
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![BU of 8vj5 by Molmil](/molmil-images/mine/8vj5) | Peroxide-Soaked MnSOD | Descriptor: | HYDROGEN PEROXIDE, MANGANESE (II) ION, PHOSPHATE ION, ... | Authors: | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | Deposit date: | 2024-01-05 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition. Biorxiv, 2024
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5A93
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![BU of 5a93 by Molmil](/molmil-images/mine/5a93) | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5A91
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![BU of 5a91 by Molmil](/molmil-images/mine/5a91) | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5A92
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![BU of 5a92 by Molmil](/molmil-images/mine/5a92) | 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2018-10-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5A90
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![BU of 5a90 by Molmil](/molmil-images/mine/5a90) | 100K Neutron Ligand Free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | BETA-LACTAMASE CTX-M-97 | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (1.7 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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4RSG
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![BU of 4rsg by Molmil](/molmil-images/mine/4rsg) | Neutron crystal structure of Ras bound to the GTP analogue GppNHp | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Knihtila, R.R, Holzapfel, G, Weiss, K.L, Meilleur, F, Mattos, C. | Deposit date: | 2014-11-07 | Release date: | 2015-11-04 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (1.907 Å) | Cite: | Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP gamma-Phosphate. J.Biol.Chem., 290, 2015
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3RYG
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![BU of 3ryg by Molmil](/molmil-images/mine/3ryg) | 128 hours neutron structure of perdeuterated rubredoxin | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F. | Deposit date: | 2011-05-11 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (1.75 Å) | Cite: | Rapid visualization of hydrogen positions in protein neutron crystallographic structures. Acta Crystallogr.,Sect.D, 68, 2012
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3RZT
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![BU of 3rzt by Molmil](/molmil-images/mine/3rzt) | Neutron structure of perdeuterated rubredoxin using rapid (14 hours) data | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F. | Deposit date: | 2011-05-12 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (1.7504 Å) | Cite: | Rapid visualization of hydrogen positions in protein neutron crystallographic structures. Acta Crystallogr.,Sect.D, 68, 2012
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3RZ6
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![BU of 3rz6 by Molmil](/molmil-images/mine/3rz6) | Neutron structure of perdeuterated rubredoxin using 40 hours 1st pass data | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Munshi, P, Chung, C.-L, Weiss, K.L, Blakeley, M.P, Myles, D.A.A, Meilleur, F. | Deposit date: | 2011-05-11 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (1.75 Å) | Cite: | Rapid visualization of hydrogen positions in protein neutron crystallographic structures. Acta Crystallogr.,Sect.D, 68, 2012
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3SS2
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![BU of 3ss2 by Molmil](/molmil-images/mine/3ss2) | Neutron structure of perdeuterated rubredoxin using 48 hours 3rd pass data | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Munshi, P, Chung, C.-L, Blakeley, M.P, Weiss, K.L, Myles, D.A.A, Meilleur, F. | Deposit date: | 2011-07-07 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (1.75 Å) | Cite: | Rapid visualization of hydrogen positions in protein neutron crystallographic structures. Acta Crystallogr.,Sect.D, 68, 2012
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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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2XQZ
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![BU of 2xqz by Molmil](/molmil-images/mine/2xqz) | Neutron structure of the perdeuterated Toho-1 R274N R276N double mutant beta-lactamase | Descriptor: | BETA-LACTAMSE TOHO-1 | Authors: | Tomanicek, S.J, Wang, K.K, Weiss, K.L, Blakeley, M.P, Cooper, J, Chen, Y, Coates, L. | Deposit date: | 2010-09-08 | Release date: | 2010-12-22 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (2.1 Å) | Cite: | The Active Site Protonation States of Perdeuterated Toho-1 Beta-Lactamase Determined by Neutron Diffraction Support a Role for Glu166 as the General Base in Acylation. FEBS Lett., 585, 2011
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2XR0
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![BU of 2xr0 by Molmil](/molmil-images/mine/2xr0) | Room temperature X-ray structure of the perdeuterated Toho-1 R274N R276N double mutant beta-lactamase | Descriptor: | SULFATE ION, TOHO-1 BETA-LACTAMASE | Authors: | Tomanicek, S.J, Wang, K.K, Weiss, K.L, Blakeley, M.P, Cooper, J, Chen, Y, Coates, L. | Deposit date: | 2010-09-08 | Release date: | 2010-12-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Active Site Protonation States of Perdeuterated Toho-1 Beta-Lactamase Determined by Neutron Diffraction Support a Role for Glu166 as the General Base in Acylation. FEBS Lett., 585, 2011
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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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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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5KMW
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![BU of 5kmw by Molmil](/molmil-images/mine/5kmw) | TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex | Descriptor: | Beta-lactamase Toho-1, OPEN FORM - PENICILLIN G, PENICILLIN G, ... | Authors: | Coates, L, Langan, P.S, Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Ginell, S.L. | Deposit date: | 2016-06-27 | Release date: | 2017-03-01 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex to be published
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