2YCR
 
 | | Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976 | | Descriptor: | 1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C.R, Pommier, Y, Shoemaker, R.H, Zhang, G, Waugh, D.S. | | Deposit date: | 2011-03-16 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
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6LUN
 | | NN2101 Antibody Fab fragment | | Descriptor: | NN2101 | | Authors: | Kim, H.N, Seo, M.D, Park, S.K. | | Deposit date: | 2020-01-30 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development and characterization of a fully human antibody targeting SCF/c-kit signaling.
Int.J.Biol.Macromol., 159, 2020
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7E0A
 | | X-ray structure of human PPARgamma ligand binding domain-saroglitazar co-crystals obtained by co-crystallization | | Descriptor: | (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid, Isoform 2 of Peroxisome proliferator-activated receptor gamma | | Authors: | Kamata, S, Honda, A, Uchii, K, Machida, Y, Oyama, T, Ishii, I. | | Deposit date: | 2021-01-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | Structural Basis for Anti-non-alcoholic Fatty Liver Disease and Diabetic Dyslipidemia Drug Saroglitazar as a PPAR alpha / gamma Dual Agonist.
Biol.Pharm.Bull., 44, 2021
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6LVK
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | Descriptor: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | Authors: | Echizen, Y, Amano, Y, Tateishi, Y. | | Deposit date: | 2020-02-04 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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7E5O
 | | Crystal structure of SARS-CoV-2 RBD in complex with antibody NT-193 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, NT-193 Heavy chain, NT-193 Light chain, ... | | Authors: | Kita, S, Onodera, T, Adachi, Y, Moriayma, S, Nomura, T, Tadokoro, T, Anraku, Y, Yumoto, K, Tian, C, Fukuhara, H, Suzuki, T, Tonouchi, K, Sasaki, J, Sun, L, Hashiguchi, T, Takahashi, Y, Maenaka, K. | | Deposit date: | 2021-02-19 | | Release date: | 2021-09-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A SARS-CoV-2 antibody broadly neutralizes SARS-related coronaviruses and variants by coordinated recognition of a virus-vulnerable site.
Immunity, 54, 2021
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2YEG
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1WDA
 | | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with benzoyl-L-arginine amide | | Descriptor: | CALCIUM ION, N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE, Protein-arginine deiminase type IV, ... | | Authors: | Arita, K, Hashimoto, H, Shimizu, T, Nakashima, K, Yamada, M, Sato, M. | | Deposit date: | 2004-05-12 | | Release date: | 2004-07-13 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for Ca(2+)-induced activation of human PAD4
Nat.Struct.Mol.Biol., 11, 2004
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6LXY
 | | IRAK4 in complex with inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | | Authors: | Ghosh, K, Bose, S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-11-25 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
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2J77
 | | Beta-glucosidase from Thermotoga maritima in complex with deoxynojirimycin | | Descriptor: | 1-DEOXYNOJIRIMYCIN, ACETATE ION, BETA-GLUCOSIDASE A, ... | | Authors: | Gloster, T.M, Zechel, D, Davies, G.J. | | Deposit date: | 2006-10-06 | | Release date: | 2006-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics.
J.Am.Chem.Soc., 129, 2007
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7EG4
 | | Cryo-EM structure of nauclefine-induced PDE3A-SLFN12 complex | | Descriptor: | MAGNESIUM ION, Parvine, Schlafen family member 12, ... | | Authors: | Liu, N, Chen, J, Wang, X.D, Wang, H.W. | | Deposit date: | 2021-03-24 | | Release date: | 2021-09-29 | | Last modified: | 2022-05-25 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure of PDE3A-SLFN12 complex and structure-based design for a potent apoptosis inducer of tumor cells.
Nat Commun, 12, 2021
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3I9G
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7E5F
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH TIPP703 OBTAINED BY SOAKING | | Descriptor: | (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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4M2W
 | | Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, McKenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.658 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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2J7B
 | | Beta-glucosidase from Thermotoga maritima in complex with gluco- tetrazole | | Descriptor: | ACETATE ION, BETA-GLUCOSIDASE A, CALCIUM ION, ... | | Authors: | Gloster, T.M, Zechel, D, Vasella, A, Davies, G.J. | | Deposit date: | 2006-10-06 | | Release date: | 2006-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Glycosidase Inhibition: An Assessment of the Binding of 18 Putative Transition-State Mimics.
J.Am.Chem.Soc., 129, 2007
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4Q07
 | | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-01 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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7E5G
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH YN4pai OBTAINED BY SOAKING | | Descriptor: | (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7EG0
 | | Cryo-EM structure of anagrelide-induced PDE3A-SLFN12 complex | | Descriptor: | 6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one, MAGNESIUM ION, Schlafen family member 12, ... | | Authors: | Liu, N, Chen, J, Wang, X.D, Wang, H.W. | | Deposit date: | 2021-03-23 | | Release date: | 2021-09-29 | | Last modified: | 2022-05-25 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure of PDE3A-SLFN12 complex and structure-based design for a potent apoptosis inducer of tumor cells.
Nat Commun, 12, 2021
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6ME7
 | | XFEL crystal structure of human melatonin receptor MT2 (H208A) in complex with 2-phenylmelatonin | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ... | | Authors: | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity.
Nature, 569, 2019
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7E5I
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY SOAKING | | Descriptor: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7E5H
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY COCRYSTALLIZATION | | Descriptor: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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2YEE
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3NU8
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2YJW
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-24 | | Release date: | 2011-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
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8DI5
 | | Cryo-EM structure of SARS-CoV-2 Beta (B.1.351) spike protein in complex with VH domain F6 (focused refinement of RBD and VH F6) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH F6 | | Authors: | Zhu, X, Saville, J.W, Mannar, D, Berezuk, A.M, Subramaniam, S. | | Deposit date: | 2022-06-28 | | Release date: | 2022-08-24 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Potent and broad neutralization of SARS-CoV-2 variants of concern (VOCs) including omicron sub-lineages BA.1 and BA.2 by biparatopic human VH domains.
Iscience, 25, 2022
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2IFQ
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