1L2I
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![BU of 1l2i by Molmil](/molmil-images/mine/1l2i) | Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, CHLORIDE ION, ESTROGEN RECEPTOR, ... | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | Deposit date: | 2002-02-21 | Release date: | 2002-05-01 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism. Nat.Struct.Biol., 9, 2002
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5U14
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![BU of 5u14 by Molmil](/molmil-images/mine/5u14) | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide | Descriptor: | 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide, Dihydropteroate synthase | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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7L3B
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![BU of 7l3b by Molmil](/molmil-images/mine/7l3b) | T4 Lysozyme L99A - iodobenzene - RT | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Fischer, M, Bradford, S.Y.C. | Deposit date: | 2020-12-17 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions. Chem Sci, 12, 2021
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7L3G
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![BU of 7l3g by Molmil](/molmil-images/mine/7l3g) | T4 Lysozyme L99A - 4-iodotoluene - cryo | Descriptor: | 1-iodo-4-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Fischer, M, Bradford, S.Y.C. | Deposit date: | 2020-12-17 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions. Chem Sci, 12, 2021
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7L3F
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![BU of 7l3f by Molmil](/molmil-images/mine/7l3f) | T4 Lysozyme L99A - 4-iodotoluene - RT | Descriptor: | 1-iodo-4-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Fischer, M, Bradford, S.Y.C. | Deposit date: | 2020-12-17 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions. Chem Sci, 12, 2021
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7L3E
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![BU of 7l3e by Molmil](/molmil-images/mine/7l3e) | T4 Lysozyme L99A - 3-iodotoluene - cryo | Descriptor: | 1-iodo-3-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Fischer, M, Bradford, S.Y.C. | Deposit date: | 2020-12-17 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions. Chem Sci, 12, 2021
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7L3D
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![BU of 7l3d by Molmil](/molmil-images/mine/7l3d) | T4 Lysozyme L99A - 3-iodotoluene - RT | Descriptor: | 1-iodo-3-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Fischer, M, Bradford, S.Y.C. | Deposit date: | 2020-12-17 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions. Chem Sci, 12, 2021
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7L3I
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![BU of 7l3i by Molmil](/molmil-images/mine/7l3i) | T4 Lysozyme L99A - propylbenzene - RT | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Endolysin, ... | Authors: | Fischer, M, Bradford, S.Y.C. | Deposit date: | 2020-12-17 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions. Chem Sci, 12, 2021
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1DFL
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![BU of 1dfl by Molmil](/molmil-images/mine/1dfl) | SCALLOP MYOSIN S1 COMPLEXED WITH MGADP:VANADATE-TRANSITION STATE | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Houdusse, A, Szent-Gyorgyi, A.G, Cohen, C. | Deposit date: | 1999-11-19 | Release date: | 2000-10-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Three conformational states of scallop myosin S1. Proc.Natl.Acad.Sci.USA, 97, 2000
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1DFK
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5KCE
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![BU of 5kce by Molmil](/molmil-images/mine/5kce) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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6TL5
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![BU of 6tl5 by Molmil](/molmil-images/mine/6tl5) | |
5KCU
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![BU of 5kcu by Molmil](/molmil-images/mine/5kcu) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCD
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![BU of 5kcd by Molmil](/molmil-images/mine/5kcd) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCF
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![BU of 5kcf by Molmil](/molmil-images/mine/5kcf) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative | Descriptor: | (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCT
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![BU of 5kct by Molmil](/molmil-images/mine/5kct) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-chlorobenzyl OBHS-N derivative | Descriptor: | (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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4JMO
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5HFU
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![BU of 5hfu by Molmil](/molmil-images/mine/5hfu) | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | Descriptor: | Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.923 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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7QU9
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![BU of 7qu9 by Molmil](/molmil-images/mine/7qu9) | Structure of aminodeoxychorismate synthase component 1 (PabB) from Bacillus subtilis spizizenii. | Descriptor: | Anthranilate synthase component I family protein, GLYCEROL, TRYPTOPHAN | Authors: | Rooms, L.D, Race, P.R, Back, C.B, Burton, N.B, Willis, C.L, Stach, J.E.M, Duke, P.W, Hawkins, C. | Deposit date: | 2022-01-17 | Release date: | 2023-01-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure of aminodeoxychorismate synthase component 1 (PabB) from Bacillus subtilis spizizenii. To Be Published
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8AKG
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7RS9
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![BU of 7rs9 by Molmil](/molmil-images/mine/7rs9) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25 | Descriptor: | (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-11 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RS4
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![BU of 7rs4 by Molmil](/molmil-images/mine/7rs4) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8 | Descriptor: | (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid, CHLORIDE ION, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RRY
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![BU of 7rry by Molmil](/molmil-images/mine/7rry) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-20 | Descriptor: | (1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, CHLORIDE ION, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RS2
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![BU of 7rs2 by Molmil](/molmil-images/mine/7rs2) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-23 | Descriptor: | (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid, Estrogen receptor | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RS1
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![BU of 7rs1 by Molmil](/molmil-images/mine/7rs1) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-21 | Descriptor: | Estrogen receptor, methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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