2M02
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![BU of 2m02 by Molmil](/molmil-images/mine/2m02) | 3D structure of cap-gly domain of mammalian dynactin determined by magic angle spinning NMR spectroscopy | Descriptor: | Dynactin subunit 1 | Authors: | Yan, S, Hou, G, Schwieters, C.D, Ahmed, S, Williams, J.C, Polenova, T. | Deposit date: | 2012-10-15 | Release date: | 2013-05-08 | Last modified: | 2024-05-15 | Method: | SOLID-STATE NMR | Cite: | Three-Dimensional Structure of CAP-Gly Domain of Mammalian Dynactin Determined by Magic Angle Spinning NMR Spectroscopy: Conformational Plasticity and Interactions with End-Binding Protein EB1. J.Mol.Biol., 425, 2013
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2MPX
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![BU of 2mpx by Molmil](/molmil-images/mine/2mpx) | |
2IJN
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![BU of 2ijn by Molmil](/molmil-images/mine/2ijn) | Isothiazoles as active-site inhibitors of HCV NS5B polymerase | Descriptor: | (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE, RNA polymerase NS5B | Authors: | Yan, S, Yao, N. | Deposit date: | 2006-09-29 | Release date: | 2006-11-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Isothiazoles as active-site inhibitors of HCV NS5B polymerase Bioorg.Med.Chem.Lett., 17, 2007
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5Z9S
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![BU of 5z9s by Molmil](/molmil-images/mine/5z9s) | |
2I1R
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![BU of 2i1r by Molmil](/molmil-images/mine/2i1r) | Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure | Descriptor: | (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE, RNA-directed RNA polymerase (NS5B) (P68) | Authors: | Yao, N, Yan, S. | Deposit date: | 2006-08-14 | Release date: | 2006-10-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure. Bioorg.Med.Chem.Lett., 17, 2007
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1WUG
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![BU of 1wug by Molmil](/molmil-images/mine/1wug) | complex structure of PCAF bromodomain with small chemical ligand NP1 | Descriptor: | Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE | Authors: | Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M. | Deposit date: | 2004-12-07 | Release date: | 2005-08-16 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Selective small molecules blocking HIV-1 Tat and coactivator PCAF association J.Am.Chem.Soc., 127, 2005
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1WUM
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![BU of 1wum by Molmil](/molmil-images/mine/1wum) | Complex structure of PCAF bromodomain with small chemical ligand NP2 | Descriptor: | Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-2-NITROBENZENAMINE | Authors: | Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M. | Deposit date: | 2004-12-08 | Release date: | 2005-08-16 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Selective small molecules blocking HIV-1 Tat and coactivator PCAF association J.Am.Chem.Soc., 127, 2005
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7RS3
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![BU of 7rs3 by Molmil](/molmil-images/mine/7rs3) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-29 | Descriptor: | (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, CYSTEINE, 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 (1.84 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RS0
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![BU of 7rs0 by Molmil](/molmil-images/mine/7rs0) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18 | Descriptor: | (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-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: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.67 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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7RRZ
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![BU of 7rrz by Molmil](/molmil-images/mine/7rrz) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | Descriptor: | (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-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: | 2021-08-10 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 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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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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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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7RS7
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![BU of 7rs7 by Molmil](/molmil-images/mine/7rs7) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | Descriptor: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-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: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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7RRX
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![BU of 7rrx by Molmil](/molmil-images/mine/7rrx) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19 | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-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: | 2021-09-22 | 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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7RS8
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![BU of 7rs8 by Molmil](/molmil-images/mine/7rs8) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 | Descriptor: | (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-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: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Dual-mechanism estrogen receptor inhibitors. Proc.Natl.Acad.Sci.USA, 118, 2021
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2D82
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![BU of 2d82 by Molmil](/molmil-images/mine/2d82) | Target Structure-Based Discovery of Small Molecules that Block Human p53 and CREB Binding Protein (CBP) Association | Descriptor: | 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE, CREB-binding protein | Authors: | Sachchidanand, Resnick-Silverman, L, Yan, S, Mujtaba, S, Liu, W.J, Zeng, L, Manfredi, J.J, Zhou, M.M. | Deposit date: | 2005-12-01 | Release date: | 2006-04-04 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Target structure-based discovery of small molecules that block human p53 and CREB binding protein association Chem.Biol., 13, 2006
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2FKJ
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![BU of 2fkj by Molmil](/molmil-images/mine/2fkj) | The crystal structure of engineered OspA | Descriptor: | Outer Surface Protein A | Authors: | Makabe, K, Terechko, V, Gawlak, G, Yan, S, Koide, S. | Deposit date: | 2006-01-04 | Release date: | 2006-11-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Atomic structures of peptide self-assembly mimics. Proc.Natl.Acad.Sci.Usa, 103, 2006
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2FKG
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![BU of 2fkg by Molmil](/molmil-images/mine/2fkg) | The Crystal Structure of Engineered OspA | Descriptor: | Outer Surface Protein A | Authors: | Makabe, K, Terechko, V, Gawlak, G, Yan, S, Koide, S. | Deposit date: | 2006-01-04 | Release date: | 2006-11-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Atomic structures of peptide self-assembly mimics. Proc.Natl.Acad.Sci.Usa, 103, 2006
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1ZS5
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![BU of 1zs5 by Molmil](/molmil-images/mine/1zs5) | Structure-based evaluation of selective and non-selective small molecules that block HIV-1 TAT and PCAF association | Descriptor: | (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE, Histone acetyltransferase PCAF | Authors: | Zeng, L, Godbole, S, Muller, M, Yan, S, Sanchez, R, Zhou, M. | Deposit date: | 2005-05-23 | Release date: | 2006-05-23 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure-based evaluation of selective nad non-selective small molecules that block hiv-1 tat and pcaf association TO BE PUBLISHED
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1JSP
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![BU of 1jsp by Molmil](/molmil-images/mine/1jsp) | NMR Structure of CBP Bromodomain in complex with p53 peptide | Descriptor: | CREB-BINDING PROTEIN, tumor protein p53 | Authors: | He, Y, Mujtaba, S, Zeng, L, Yan, S, Zhou, M.-M. | Deposit date: | 2001-08-17 | Release date: | 2002-08-17 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Structural mechanism of the bromodomain of the coactivator CBP in p53 transcriptional activation. Mol.Cell, 13, 2004
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1R4K
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![BU of 1r4k by Molmil](/molmil-images/mine/1r4k) | Solution Structure of the Drosophila Argonaute 1 PAZ Domain | Descriptor: | Argonaute 1 | Authors: | Yan, K.S, Yan, S, Farooq, A, Han, A, Zeng, L, Zhou, M.-M. | Deposit date: | 2003-10-07 | Release date: | 2003-12-09 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure and conserved RNA binding of the PAZ domain Nature, 426, 2003
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1QR1
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![BU of 1qr1 by Molmil](/molmil-images/mine/1qr1) | POOR BINDING OF A HER-2/NEU EPITOPE (GP2) TO HLA-A2.1 IS DUE TO A LACK OF INTERACTIONS IN THE CENTER OF THE PEPTIDE | Descriptor: | BETA-2 MICROGLOBULIN, GP2 PEPTIDE, HLA-A2.1 HEAVY CHAIN | Authors: | Kuhns, J.J, Batalia, M.A, Yan, S, Collins, E.J. | Deposit date: | 1999-06-17 | Release date: | 2000-01-01 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Poor binding of a HER-2/neu epitope (GP2) to HLA-A2.1 is due to a lack of interactions with the center of the peptide. J.Biol.Chem., 274, 1999
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