7S7I
 
 | | Crystal structure of Fab in complex with MICA alpha3 domain | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, ... | | Authors: | Lee, P.S, Strop, P. | | Deposit date: | 2021-09-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Residue-Level Characterization of Antibody Binding Epitopes Using Carbene Chemical Footprinting.
Anal.Chem., 95, 2023
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1KIX
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7SH0
 | | CRYSTAL STRUCTURE OF ENDOPLASMIC RETICULUM AMINOPEPTIDASE 2 (ERAP2) COMPLEX WITH A HIGHLY SELECTIVE AND POTENT SMALL MOLECULE | | Descriptor: | (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Li, L, Bouvier, M. | | Deposit date: | 2021-10-07 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of the First Selective Nanomolar Inhibitors of ERAP2 by Kinetic Target-Guided Synthesis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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3RC2
 | | Crystal Structure of KijD10, a 3-ketoreductase from Actinomadura kijaniata in complex with TDP-benzene and NADP; open conformation | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine, CHLORIDE ION, ... | | Authors: | Holden, H.M, Kubiak, R.L. | | Deposit date: | 2011-03-30 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Combined Structural and Functional Investigation of a C-3''-Ketoreductase Involved in the Biosynthesis of dTDP-l-Digitoxose.
Biochemistry, 50, 2011
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7LYA
 | | Cryo-EM structure of the human nucleosome core particle with linked histone proteins H2A and H2B | | Descriptor: | DNA (146-MER), DNA (147-MER), Histone H2A type 1-B/E, ... | | Authors: | Hu, Q, Botuyan, M.V, Zhao, D, Cui, D, Mer, E, Mer, G. | | Deposit date: | 2021-03-06 | | Release date: | 2021-07-28 | | Last modified: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Mechanisms of BRCA1-BARD1 nucleosome recognition and ubiquitylation.
Nature, 596, 2021
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7LYB
 | | Cryo-EM structure of the human nucleosome core particle in complex with BRCA1-BARD1-UbcH5c | | Descriptor: | BRCA1-associated RING domain protein 1, DNA (146-MER), DNA (147-MER), ... | | Authors: | Hu, Q, Botuyan, M.V, Zhao, D, Cui, D, Mer, E, Mer, G. | | Deposit date: | 2021-03-06 | | Release date: | 2021-07-28 | | Last modified: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (3.28 Å) | | Cite: | Mechanisms of BRCA1-BARD1 nucleosome recognition and ubiquitylation.
Nature, 596, 2021
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7SBD
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7SBG
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7SD2
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6VE7
 | | The inner junction complex of Chlamydomonas reinhardtii doublet microtubule | | Descriptor: | Cilia- and flagella-associated protein 20, FAP276, FAP52, ... | | Authors: | Khalifa, A.A.Z, Ichikawa, M, Bui, K.H. | | Deposit date: | 2019-12-30 | | Release date: | 2020-02-05 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | The inner junction complex of the cilia is an interaction hub that involves tubulin post-translational modifications.
Elife, 9, 2020
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6UUP
 | | Structure of anti-hCD33 conditional scFv | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Anti-CD33 conditional scFv, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kimberlin, C.R, Park, S. | | Deposit date: | 2019-10-31 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.20001864 Å) | | Cite: | Direct control of CAR T cells through small molecule-regulated antibodies.
Nat Commun, 12, 2021
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4TRX
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4TIM
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6TCA
 | | Phosphorylated p38 and MAPKAPK2 complex with inhibitor | | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | | Authors: | Sok, P, Remenyi, A. | | Deposit date: | 2019-11-05 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | MAP Kinase-Mediated Activation of RSK1 and MK2 Substrate Kinases.
Structure, 28, 2020
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6TIQ
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2FAI
 | | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | | Descriptor: | 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | | Deposit date: | 2005-12-07 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
J.Biol.Chem., 281, 2006
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1BBA
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2G44
 | | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | | Descriptor: | 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | | Deposit date: | 2006-02-21 | | Release date: | 2007-01-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and characterization of novel estrogen
receptor agonist ligands and development of biochips for
nuclear receptor drug discovery
Thesis, 2006
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2ASI
 | | ASPARTIC PROTEINASE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ASPARTIC PROTEINASE, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yang, J, Jia, Z, Vandonselaar, M, Kepliakov, P.S.A, Quail, J.W. | | Deposit date: | 1995-12-09 | | Release date: | 1996-08-01 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of the aspartic proteinase from Rhizomucor miehei at 2.15 A resolution.
J.Mol.Biol., 268, 1997
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1DU2
 | | SOLUTION STRUCTURE OF THE THETA SUBUNIT OF DNA POLYMERASE III | | Descriptor: | DNA POLYMERASE III | | Authors: | Keniry, M.A, Berthon, H.A, Yang, J.-Y, Miles, C.S, Dixon, N.E. | | Deposit date: | 2000-01-13 | | Release date: | 2000-05-31 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of the theta subunit of DNA polymerase III from Escherichia coli.
Protein Sci., 9, 2000
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1D8T
 | | CRYSTAL STRUCTURE OF ELONGATION FACTOR, TU (EF-TU-MGGDP) COMPLEXED WITH GE2270A, A THIAZOLYL PEPTIDE ANTIBIOTIC | | Descriptor: | ACETATE ION, ELONGATION FACTOR TU, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Heffron, S.E, Jurnak, F. | | Deposit date: | 1999-10-25 | | Release date: | 2000-10-25 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of an EF-TU Complex with a Thiazolyl Peptide Antibiotic Determined at 2.35 A Resolution: Atomic Basis for Ge2270A Inhibition of EF-TU.
Biochemistry, 39, 2000
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3UTU
 | | High affinity inhibitor of human thrombin | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | | Deposit date: | 2011-11-26 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling
Chemmedchem, 7, 2012
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8PQE
 | | c-KIT kinase domain in complex with avapritinib derivative 11 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQC
 | | c-KIT kinase domain in complex with avapritinib derivative 9 | | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Kleinboelting, S.B, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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8PQH
 | | PDGFRA T674I mutant kinase domain in complex with avapritinib | | Descriptor: | Avapritinib, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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