1LCO
 
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4O9B
 | | The Structure of CC1-IH in human STIM1. | | Descriptor: | CADMIUM ION, Stromal interaction molecule 1 | | Authors: | Cui, B, Yang, X, Li, S, Shen, Y. | | Deposit date: | 2014-01-02 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | The inhibitory helix controls the intramolecular conformational switching of the C-terminus of STIM1.
Plos One, 8, 2013
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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1YVF
 | | Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145 | | Descriptor: | (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pfefferkorn, J.A, Greene, M.L, Nugent, R.A, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.A, Kilkuskie, R.E, Kopta, L.A, Schwende, F.J. | | Deposit date: | 2005-02-15 | | Release date: | 2005-04-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.
Bioorg.Med.Chem.Lett., 15, 2005
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6KU7
 | | structure of HRV-C 3C protein | | Descriptor: | Genome polyprotein | | Authors: | Zhu, L, Yuan, S. | | Deposit date: | 2019-08-31 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of the HRV-C 3C-Rupintrivir Complex Provides New Insights for Inhibitor Design.
Virol Sin, 35, 2020
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2XWN
 | | Crystal structure of IspD from Mycobacterium tuberculosis in complex with CTP and Mg | | Descriptor: | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Bjorkelid, C, Bergfors, T, Unge, T, Jones, T.A. | | Deposit date: | 2010-11-04 | | Release date: | 2011-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural and Functional Studies on Mycobacterial Ispd Enzymes
Acta Crystallogr.,Sect.D, 67, 2011
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5W0F
 | | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0L
 | | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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2PA1
 | | Structure of the PDZ domain of human PDLIM2 bound to a C-terminal extension from human beta-tropomyosin | | Descriptor: | CHLORIDE ION, PDZ and LIM domain protein 2 | | Authors: | Uppenberg, J, Shrestha, L, Elkins, J, Burgess-Brown, N, Salah, E, Bunkoczi, G, Papagrigoriou, E, Pike, A.C.W, Turnbull, A.P, Ugochukwu, E, Umeano, C, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Doyle, D.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-03-27 | | Release date: | 2007-05-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms
Protein Sci., 19, 2010
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1SB0
 | | Solution structure of the KIX domain of CBP bound to the transactivation domain of c-Myb | | Descriptor: | protein CBP, protein c-Myb | | Authors: | Zor, T, De Guzman, R.N, Dyson, H.J, Wright, P.E. | | Deposit date: | 2004-02-09 | | Release date: | 2004-04-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of the KIX Domain of CBP Bound to the Transactivation
Domain of c-Myb
J.Mol.Biol., 337, 2004
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1LXF
 | | Structure of the Regulatory N-domain of Human Cardiac Troponin C in Complex with Human Cardiac Troponin-I(147-163) and Bepridil | | Descriptor: | 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE, CALCIUM ION, TROPONIN C, ... | | Authors: | Wang, X, Li, M.X, Sykes, B.D. | | Deposit date: | 2002-06-05 | | Release date: | 2002-12-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of the regulatory N-domain of human
cardiac troponin C in complex with human cardiac
troponin I147-163 and bepridil.
J.Biol.Chem., 277, 2002
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3H2L
 | | Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor | | Descriptor: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, NS5B polymerase | | Authors: | Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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1QUV
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3GPW
 | | Crystal structure of the yeast 20S proteasome in complex with Salinosporamide derivatives: irreversible inhibitor ligand | | Descriptor: | (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE, Proteasome component C1, Proteasome component C11, ... | | Authors: | Groll, M, Macherla, V.R, Manam, R.R, Arthur, K.A.M, Potts, C.B. | | Deposit date: | 2009-03-23 | | Release date: | 2009-09-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Snapshots of the fluorosalinosporamide/20S complex offer mechanistic insights for fine tuning proteasome inhibition
J.Med.Chem., 52, 2009
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1BEK
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4BV4
 | | Structure and allostery in Toll-Spatzle recognition | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN SPAETZLE C-106, PROTEIN TOLL, ... | | Authors: | Lewis, M.F, Arnot, C.J, Beeston, H, McCoy, A, Ashcroft, A.E, Gay, N.J, Gangloff, M. | | Deposit date: | 2013-06-24 | | Release date: | 2013-12-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cytokine Spatzle Binds to the Drosophila Immunoreceptor Toll with a Neurotrophin-Like Specificity and Couples Receptor Activation.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5RAP
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM000707a | | Descriptor: | (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | Authors: | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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4NLN
 | | Structure of human DNA polymerase beta complexed with nicked DNA containing a template 8BrG and incoming CTP | | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*(BGM)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*AP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | Authors: | Koag, M.-C, Min, K, Monzingo, A.F, Lee, S. | | Deposit date: | 2013-11-14 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.261 Å) | | Cite: | Structural basis for promutagenicity of 8-halogenated Guanine.
J.Biol.Chem., 289, 2014
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6LFZ
 | | Crystal structure of SbCGTb in complex with UDPG | | Descriptor: | SbCGTb, URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Authors: | Gao, H.M, Yun, C.H. | | Deposit date: | 2019-12-04 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.866 Å) | | Cite: | Dissection of the general two-step di- C -glycosylation pathway for the biosynthesis of (iso)schaftosides in higher plants.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1SLN
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4I99
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3V3C
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4FW2
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4G7X
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4KFN
 | | Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Gunzner-Toste, J, Liederer, B.M, Ly, J, O'Brien, T, Oh, A, Wang, L, Wang, W, Xiao, Y, Zak, M, Zhao, G, Yuen, P, Bair, K.W. | | Deposit date: | 2013-04-27 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors.
J.Med.Chem., 56, 2013
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