3UV7
 
 | | Ec_IspH in complex with buta-2,3-dienyl diphosphate (1300) | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER, buta-2,3-dien-1-yl trihydrogen diphosphate | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-29 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3UV6
 | | Ec_IspH in complex with 4-hydroxybutyl diphosphate (1301) | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-hydroxybutyl trihydrogen diphosphate, IRON/SULFUR CLUSTER | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-29 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3UWM
 | | Ec_IspH in complex with 4-oxobutyl diphosphate (1302) | | Descriptor: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-oxobutyl trihydrogen diphosphate, ... | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-12-02 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3UTC
 | | Ec_IspH in complex with (E)-4-hydroxybut-3-enyl diphosphate | | Descriptor: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Li, K, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-25 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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4QF1
 | | Crystal structure of unliganded CH59UA, the inferred unmutated ancestor of the RV144 anti-HIV antibody lineage producing CH59 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CH59UA Fab fragment of heavy chain, CHLORIDE ION, ... | | Authors: | Wiehe, K, Easterhoff, D, Luo, K, Nicely, N.I, Bradley, T, Jaeger, F.H, Dennison, S.M, Zhang, R, Lloyd, K.E, Stolarchuk, C, Parks, R, Sutherland, L.L, Scearce, R.M, Morris, L, Kaewkungwal, J, Nitayaphan, S, Pitisuttithum, P, Rerks-Ngarm, S, Michael, N, Kim, J, Kelsoe, G, Montefiori, D.C, Tomaras, G, Bonsignori, M, Santra, S, Kepler, T.B, Alam, S.M, Moody, M.A, Liao, H.-X, Haynes, B.F. | | Deposit date: | 2014-05-19 | | Release date: | 2015-02-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Antibody Light-Chain-Restricted Recognition of the Site of Immune Pressure in the RV144 HIV-1 Vaccine Trial Is Phylogenetically Conserved.
Immunity, 41, 2014
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3UV3
 | | Ec_IspH in complex with but-2-ynyl diphosphate (1086) | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER, but-2-yn-1-yl trihydrogen diphosphate | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-29 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3URK
 | | IspH in complex with propynyl diphosphate (1061) | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER, prop-2-yn-1-yl trihydrogen diphosphate | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-22 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3UTD
 | | Ec_IspH in complex with 4-oxopentyl diphosphate | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-oxopentyl trihydrogen diphosphate, FE3-S4 CLUSTER | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-25 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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1SOJ
 | | CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B IN COMPLEX WITH IBMX | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, cGMP-inhibited 3',5'-cyclic phosphodiesterase B | | Authors: | Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R. | | Deposit date: | 2004-03-15 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Biochemistry, 43, 2004
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1SO2
 | | CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B In COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR | | Descriptor: | 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL, 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE, MAGNESIUM ION, ... | | Authors: | Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R. | | Deposit date: | 2004-03-12 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Biochemistry, 43, 2004
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1T4F
 | | Structure of human MDM2 in complex with an optimized p53 peptide | | Descriptor: | SULFATE ION, Ubiquitin-protein ligase E3 Mdm2, optimized p53 peptide | | Authors: | Grasberger, B.L, Schubert, C, Koblish, H.K, Carver, T.E, Franks, C.F, Zhao, S.Y, Lu, T, LaFrance, L.V, Parks, D.J. | | Deposit date: | 2004-04-29 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells
J.Med.Chem., 48, 2005
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1CF1
 | | ARRESTIN FROM BOVINE ROD OUTER SEGMENTS | | Descriptor: | PROTEIN (ARRESTIN) | | Authors: | Hirsch, J.A, Schubert, C, Gurevich, V.V, Sigler, P.B. | | Deposit date: | 1999-03-23 | | Release date: | 1999-04-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The 2.8 A crystal structure of visual arrestin: a model for arrestin's regulation.
Cell(Cambridge,Mass.), 97, 1999
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4BFO
 | | Crystal Structure of the Starch-Binding Domain from Rhizopus oryzae Glucoamylase in Complex with isomaltotriose | | Descriptor: | GLUCOAMYLASE, alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose | | Authors: | Chu, C.H, Li, K.M, Lin, S.W, Sun, Y.J. | | Deposit date: | 2013-03-21 | | Release date: | 2013-10-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.175 Å) | | Cite: | Crystal Structures of Starch Binding Domain from Rhizopus Oryzae Glucoamylase in Complex with Isomaltooligosaccharide: Insights Into Polysaccharide Binding Mechanism of Cbm21 Family.
Proteins, 82, 2014
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4BFN
 | | Crystal Structure of the Starch-Binding Domain from Rhizopus oryzae Glucoamylase in Complex with isomaltotetraose | | Descriptor: | GLUCOAMYLASE, alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose | | Authors: | Chu, C.H, Li, K.M, Lin, S.W, Sun, Y.J. | | Deposit date: | 2013-03-21 | | Release date: | 2013-10-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Crystal Structures of Starch Binding Domain from Rhizopus Oryzae Glucoamylase in Complex with Isomaltooligosaccharide: Insights Into Polysaccharide Binding Mechanism of Cbm21 Family.
Proteins, 82, 2014
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7OEP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OES
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OE5
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-hydroxycyclohexyl-N3-methyl-1-phenylethyl-1H-pyrazole-3,5-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-01 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7OER
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OE6
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-01 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7OE4
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-methyl-4-propionyl-1H-pyrrole-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Bromodomain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-01 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7OGY
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-07 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7OET
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-09-21 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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4UYH
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone | | Descriptor: | 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chung, C, Bamborough, P, Gosmini, R. | | Deposit date: | 2014-08-31 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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4UYG
 | | C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | | Descriptor: | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION | | Authors: | Chung, C, Bamborough, P, Gosmini, R. | | Deposit date: | 2014-08-31 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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7OE8
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | | Descriptor: | (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-02 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.301 Å) | | Cite: | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
J.Med.Chem., 64, 2021
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