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4V0I
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BU of 4v0i by Molmil
Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta
Descriptor: 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM
Authors:Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W.
Deposit date:2014-09-16
Release date:2015-09-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J.Chem.Inf.Model., 56, 2016
7S4E
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BU of 7s4e by Molmil
Crystal Structure of ligand ACBi1 in complex with bromodomain of human Smarca2 and pVHL:ElonginC:ElonginB complex
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Elongin-B, ...
Authors:MacPherson, D.J, Sherman, W.
Deposit date:2021-09-08
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry.
Nat Commun, 13, 2022
4YGK
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BU of 4ygk by Molmil
NaSCN--Interactions between Hofmeister Anions and the Binding Pocket of a Protein
Descriptor: Carbonic anhydrase 2, HYDROXIDE ION, THIOCYANATE ION, ...
Authors:Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M.
Deposit date:2015-02-26
Release date:2015-03-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
4YGJ
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BU of 4ygj by Molmil
NaBr--Interactions between Hofmeister Anions and the Binding Pocket of a Protein
Descriptor: BROMIDE ION, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M.
Deposit date:2015-02-26
Release date:2015-03-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
4YGN
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BU of 4ygn by Molmil
NaI--Interactions between Hofmeister Anions and the Binding Pocket of a Protein
Descriptor: Carbonic anhydrase 2, IODIDE ION, ZINC ION
Authors:Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M.
Deposit date:2015-02-26
Release date:2015-03-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
4YGL
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BU of 4ygl by Molmil
NaClO4--Interactions between Hofmeister Anions and the Binding Pocket of a Protein
Descriptor: Carbonic anhydrase 2, HYDROXIDE ION, PERCHLORATE ION, ...
Authors:Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M.
Deposit date:2015-02-26
Release date:2015-03-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
5JES
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BU of 5jes by Molmil
Human carbonic anhydrase II (V121T) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.205 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JEG
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BU of 5jeg by Molmil
Human carbonic anhydrase II (V121I) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JEP
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BU of 5jep by Molmil
Human carbonic anhydrase II (T199S) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JG3
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BU of 5jg3 by Molmil
Human carbonic anhydrase II (121T/N67Q) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-19
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JGS
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BU of 5jgs by Molmil
Human carbonic anhydrase II (F131Y/L198A) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-20
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JDV
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BU of 5jdv by Molmil
Human carbonic anhydrase II (F131W) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-17
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JEH
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BU of 5jeh by Molmil
Human carbonic anhydrase II (L198A) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JE7
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BU of 5je7 by Molmil
Human carbonic anhydrase II (F131Y) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-17
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JG5
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BU of 5jg5 by Molmil
Human carbonic anhydrase II (V121T/F131Y) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-19
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JGT
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BU of 5jgt by Molmil
Human carbonic anhydrase II (F131Y/L198A) complexed with 1,3-thiazole-2-sulfonamide
Descriptor: 1,3-thiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-20
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
4KAP
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BU of 4kap by Molmil
The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand
Descriptor: 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Lange, H, Lockett, M.R, Breiten, B, Heroux, A, Sherman, W, Rappoport, D, Yau, P.O, Snyder, P.W, Whitesides, G.M.
Deposit date:2013-04-22
Release date:2013-07-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand.
Angew.Chem.Int.Ed.Engl., 52, 2013
4M9F
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BU of 4m9f by Molmil
Dengue virus NS2B-NS3 protease A125C variant at pH 8.5
Descriptor: NS2B-NS3 protease
Authors:Yildiz, M, Ghosh, S, Bell, J.A, Sherman, W, Hardy, J.A.
Deposit date:2013-08-14
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
5C0M
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BU of 5c0m by Molmil
Crystal structure of SGF29 tandem tudor domain in complex with a Carba containing peptide
Descriptor: Carba-containing peptide, GLYCEROL, SAGA-associated factor 29 homolog, ...
Authors:Dong, A, Xu, C, Tempel, W, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2015-06-12
Release date:2015-07-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins.
Nat Commun, 6, 2015
2B2X
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BU of 2b2x by Molmil
VLA1 RdeltaH I-domain complexed with a quadruple mutant of the AQC2 Fab
Descriptor: Antibody AQC2 Fab, Integrin alpha-1, MAGNESIUM ION
Authors:Clark, L.A, Boriack-Sjodin, P.A, Eldredge, J, Fitch, C, Friedman, B, Hanf, K.J, Jarpe, M, Liparoto, S.F, Li, Y, Lugovskoy, A.
Deposit date:2005-09-19
Release date:2006-04-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Affinity enhancement of an in vivo matured therapeutic antibody using structure-based computational design
Protein Sci., 15, 2006
4M9I
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BU of 4m9i by Molmil
A125C NS2B-NS3 protease from dengue virus at pH 5.5
Descriptor: NS2B-NS3 protease
Authors:Yildiz, M, Hardy, J.A.
Deposit date:2013-08-14
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
4M9K
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BU of 4m9k by Molmil
NS2B-NS3 protease from dengue virus at pH 5.5
Descriptor: NS2B-NS3 protease
Authors:Yildiz, M, Hardy, J.A.
Deposit date:2013-08-14
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
4M9T
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BU of 4m9t by Molmil
NS2B-NS3 protease from dengue virus in the presence of DTNB, a covalent allosteric inhibitor
Descriptor: CHLORIDE ION, NS2B-NS3 protease
Authors:Bell, J.A, Yildiz, M, Hardy, J.A.
Deposit date:2013-08-15
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
4M9M
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BU of 4m9m by Molmil
NS2B-NS3 protease from dengue virus at pH 8.5
Descriptor: NS2B-NS3 protease
Authors:Yildiz, M, Hardy, J.A.
Deposit date:2013-08-14
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
3S72
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BU of 3s72 by Molmil
The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase
Descriptor: 1H-benzimidazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Snyder, P.W, Heroux, A, Whitesides, G.W.
Deposit date:2011-05-26
Release date:2011-10-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Proc.Natl.Acad.Sci.USA, 108, 2011

 

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