7WC5
 
 | | Crystal structure of serotonin 2A receptor in complex with psilocin | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol, 5-hydroxytryptamine receptor 2A, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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2HTU
 | | N8 neuraminidase in complex with peramivir | | Descriptor: | 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID, Neuraminidase | | Authors: | Russell, R.J, Haire, L.F, Stevens, D.J, Collins, P.J, Lin, Y.P, Blackburn, G.M, Hay, A.J, Gamblin, S.J, Skehel, J.J. | | Deposit date: | 2006-07-26 | | Release date: | 2006-09-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design.
Nature, 443, 2006
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4IDT
 | | Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | | Descriptor: | 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine, Mitogen-activated protein kinase kinase kinase 14 | | Authors: | Liu, J, Sudom, A, Wang, Z. | | Deposit date: | 2012-12-13 | | Release date: | 2013-04-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures
Bioorg.Med.Chem.Lett., 23, 2013
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6Y7W
 | | Fragment KCL_1337 in complex with MAP kinase p38-alpha | | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6YCU
 | | Fragment KCL_K777 in complex with MAP kinase p38-alpha | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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2L1Z
 | | NMR Structure of human insulin mutant GLY-B20-D-ALA, GLY-B23-D-ALA PRO-B28-LYS, LYS-B29-PRO, 20 Structures | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Wan, Z.L, Hua, Q.X, Huang, K, Hu, S.Q, Philips, N.B, Katsoyannis, J.W, Weiss, M.A. | | Deposit date: | 2010-08-09 | | Release date: | 2011-08-31 | | Last modified: | 2020-02-05 | | Method: | SOLUTION NMR | | Cite: | Chiral Protein Engineering and its Application in G Health
To be Published
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6Y9R
 | | Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 | | Descriptor: | ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ... | | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | | Deposit date: | 2020-03-10 | | Release date: | 2020-05-20 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Molecules, 25, 2020
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6YNC
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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7WC4
 | | Crystal structure of serotonin 2A receptor in complex with serotonin | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Cao, D, Yu, J, Wang, H, Luo, Z, Liu, X, He, L, Qi, J, Fan, L, Tang, L, Chen, Z, Li, J, Cheng, J, Wang, S. | | Deposit date: | 2021-12-18 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-based discovery of nonhallucinogenic psychedelic analogs.
Science, 375, 2022
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2LEA
 | | Solution structure of human SRSF2 (SC35) RRM | | Descriptor: | Serine/arginine-rich splicing factor 2 | | Authors: | Daubner, G.M, Clery, A, Jayne, S, Stevenin, J, Allain, F.H.-T. | | Deposit date: | 2011-06-15 | | Release date: | 2011-11-23 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | A syn-anti conformational difference allows SRSF2 to recognize guanines and cytosines equally well.
Embo J., 31, 2012
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2LNL
 | | Structure of human CXCR1 in phospholipid bilayers | | Descriptor: | C-X-C chemokine receptor type 1 | | Authors: | Park, S, Das, B.B, Casagrande, F, Nothnagel, H, Chu, M, Kiefer, H, Maier, K, De Angelis, A, Marassi, F.M, Opella, S.J. | | Deposit date: | 2011-12-31 | | Release date: | 2012-10-17 | | Last modified: | 2016-04-27 | | Method: | SOLID-STATE NMR | | Cite: | Structure of the chemokine receptor CXCR1 in phospholipid bilayers.
Nature, 491, 2012
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2LDR
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2HSH
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6YG2
 | | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6YPG
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6YPK
 | | Crystal Structure of CK2alpha with GTP bound | | Descriptor: | Casein kinase II subunit alpha, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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2L2E
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2HOA
 | | STRUCTURE DETERMINATION OF THE ANTP(C39->S) HOMEODOMAIN FROM NUCLEAR MAGNETIC RESONANCE DATA IN SOLUTION USING A NOVEL STRATEGY FOR THE STRUCTURE CALCULATION WITH THE PROGRAMS DIANA, CALIBA, HABAS AND GLOMSA | | Descriptor: | ANTENNAPEDIA PROTEIN | | Authors: | Guntert, P, Qian, Y.-Q, Otting, G, Muller, M, Gehring, W.J, Wuthrich, K. | | Deposit date: | 1992-04-04 | | Release date: | 1993-10-31 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure determination of the Antp (C39----S) homeodomain from nuclear magnetic resonance data in solution using a novel strategy for the structure calculation with the programs DIANA, CALIBA, HABAS and GLOMSA.
J.Mol.Biol., 217, 1991
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2L41
 | | Nab3 RRM - UCUU complex | | Descriptor: | RNA (5'-R(P*UP*CP*UP*U)-3'), RRM domain from Nuclear polyadenylated RNA-binding protein 3 | | Authors: | Stefl, R, Pergoli, R, Hobor, F, Kubicek, K, Zimmermann, M, Pasulka, J, Hofr, C. | | Deposit date: | 2010-09-28 | | Release date: | 2010-11-17 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Recognition of transcription termination signal by the nuclear polyadenylated RNA-binding (NAB) 3 protein
J.Biol.Chem., 286, 2011
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2HQO
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2L4L
 | | Structural insights into the cTAR DNA recognition by the HIV-1 Nucleocapsid protein: role of sugar deoxyriboses in the binding polarity of NC | | Descriptor: | 5'-D(*CP*TP*GP*G)-3', HIV-1 nucleocapsid protein NCp7, ZINC ION | | Authors: | Bazzi, A, Zargarian, L, Chaminade, F, Boudier, C, De Rocquigny, H, Rene, B, Mely, Y, Fosse, P, Mauffret, O. | | Deposit date: | 2010-10-08 | | Release date: | 2010-12-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural insights into the cTAR DNA recognition by the HIV-1 nucleocapsid protein: role of sugar deoxyriboses in the binding polarity of NC.
Nucleic Acids Res., 39, 2011
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4IFC
 | | Crystal Structure of ADP-bound Human PRPF4B kinase domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | | Authors: | Mechin, I, Haas, K, Chen, X, Zhang, Y, McLean, L. | | Deposit date: | 2012-12-14 | | Release date: | 2013-08-28 | | Last modified: | 2013-11-06 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches.
J.Biol.Chem., 288, 2013
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2L6K
 | | Solution Structure of a Nonphosphorylated Peptide Recognizing Domain | | Descriptor: | Tensin-like C1 domain-containing phosphatase | | Authors: | Dai, K, Liao, S, Zhang, J, Zhang, X, Tu, X. | | Deposit date: | 2010-11-22 | | Release date: | 2011-10-12 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of Tensin2 SH2 domain and its phosphotyrosine-independent interaction with DLC-1
Plos One, 6, 2011
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6YQI
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YAT
 | | Crystal structure of STK4 (MST1) in complex with compound 6 | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-13 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia.
J.Med.Chem., 65, 2022
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