6T5B
 
 | | KRasG12C ligand complex | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-15 | | Release date: | 2020-02-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6T5U
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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4RTA
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6TXZ
 | | FAB PART OF M6903 IN COMPLEX WITH HUMAN TIM3 | | Descriptor: | Fab H, Fab L, Hepatitis A virus cellular receptor 2 | | Authors: | Musil, D, Sood, V. | | Deposit date: | 2020-01-15 | | Release date: | 2020-04-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Identification and characterization of M6903, an antagonistic anti-TIM-3 monoclonal antibody.
Oncoimmunology, 9, 2020
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6UAK
 | | LahSb - C-terminal methyltransferase involved in RiPP biosynthesis | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SAM dependent methyltransferase LahSB | | Authors: | Nair, S.K, Estrada, P. | | Deposit date: | 2019-09-10 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Characterization of a Dehydratase and Methyltransferase in the Biosynthesis of Ribosomally Synthesized and Post-translationally Modified Peptides in Lachnospiraceae.
Chembiochem, 21, 2020
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6KE4
 | | ABloop reengineered Ferritin Nanocage | | Descriptor: | CALCIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Wang, W.M, Wang, H.F. | | Deposit date: | 2019-07-03 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | AB loop engineered ferritin nanocages for drug loading under benign experimental conditions.
Chem.Commun.(Camb.), 55, 2019
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6KE2
 | | ABloop reengineered Ferritin Nanocage | | Descriptor: | CALCIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Wang, W.M, Wang, H.F. | | Deposit date: | 2019-07-03 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | AB loop engineered ferritin nanocages for drug loading under benign experimental conditions.
Chem.Commun.(Camb.), 55, 2019
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6XRM
 | | Crystal structure of human PI3K-gamma in complex with Compound 4 | | Descriptor: | 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Walker, N.P, Jeffrey, J.L. | | Deposit date: | 2020-07-13 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Discovery of Potent and Selective PI3K gamma Inhibitors.
J.Med.Chem., 63, 2020
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3PL5
 | | Fatty acid binding protein | | Descriptor: | PALMITIC ACID, Putative uncharacterized protein | | Authors: | Lu, Y.Z. | | Deposit date: | 2010-11-13 | | Release date: | 2011-12-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Lipid binding protein
To be Published
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6XRL
 | | Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549 | | Descriptor: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Walker, N.P, Jeffrey, J.L. | | Deposit date: | 2020-07-13 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of Potent and Selective PI3K gamma Inhibitors.
J.Med.Chem., 63, 2020
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6XRN
 | | Crystal structure of human PI3K-gamma in complex with Compound 17 | | Descriptor: | 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Walker, N.P, Jeffrey, J.L. | | Deposit date: | 2020-07-13 | | Release date: | 2021-11-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase gamma (PI3K gamma ).
J.Med.Chem., 65, 2022
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8HWT
 | | SARS-CoV-2 Omicron BA.2 RBD complexed with BD-604 and S304 Fab | | Descriptor: | BD-604 heavy chain, BD-604 light chain, S304 heavy chain, ... | | Authors: | He, Q.W, Xie, Y. | | Deposit date: | 2023-01-02 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | An updated atlas of antibody evasion by SARS-CoV-2 Omicron sub-variants including BQ.1.1 and XBB.
Cell Rep Med, 4, 2023
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8HWS
 | | The complex structure of Omicron BA.4 RBD with BD604, S309, and S304 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BD-604 Fab Heavy chain, BD-604 Fab Light chain, ... | | Authors: | He, Q.W, Xu, Z.P, Xie, Y.F. | | Deposit date: | 2023-01-02 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.36 Å) | | Cite: | An updated atlas of antibody evasion by SARS-CoV-2 Omicron sub-variants including BQ.1.1 and XBB.
Cell Rep Med, 4, 2023
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1W66
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6IJJ
 | | Photosystem I of Chlamydomonas reinhardtii | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Pan, X, Ma, J, Su, X, Liu, Z, Zhang, X, Li, M. | | Deposit date: | 2018-10-10 | | Release date: | 2019-03-20 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Antenna arrangement and energy transfer pathways of a green algal photosystem-I-LHCI supercomplex.
Nat Plants, 5, 2019
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6IJO
 | | Photosystem I of Chlamydomonas reinhardtii | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Pan, X, Ma, J, Su, X, Liu, Z, Zhang, X, Li, M. | | Deposit date: | 2018-10-10 | | Release date: | 2019-03-20 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Antenna arrangement and energy transfer pathways of a green algal photosystem-I-LHCI supercomplex.
Nat Plants, 5, 2019
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4FWX
 | | Aquoferric F33Y CuB myoglobin (F33Y L29H F43H sperm whale myoglobin) | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gao, Y.-G, Stoner-Ma, D, Robinson, H, Petrik, I.D, Miner, K.D, Lu, Y. | | Deposit date: | 2012-07-02 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Designed Functional Metalloenzyme that Reduces O(2) to H(2) O with Over One Thousand Turnovers.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4FWY
 | | F33Y CuB myoglobin (F33Y L29H F43H sperm whale myoglobin) with copper bound | | Descriptor: | COPPER (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gao, Y.-G, Robinson, H, Petrik, I.D, Miner, K.D, Lu, Y. | | Deposit date: | 2012-07-02 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Designed Functional Metalloenzyme that Reduces O(2) to H(2) O with Over One Thousand Turnovers.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4FWZ
 | | Aquoferric CuB myoglobin (L29H F43H sperm whale myoglobin) | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gao, Y.-G, Robinson, H, Petrik, I.D, Miner, K.D, Lu, Y. | | Deposit date: | 2012-07-02 | | Release date: | 2012-07-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Designed Functional Metalloenzyme that Reduces O(2) to H(2) O with Over One Thousand Turnovers.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4H1J
 | | Crystal structure of PYK2 with the pyrazole 13a | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea, Protein-tyrosine kinase 2-beta | | Authors: | Han, S. | | Deposit date: | 2012-09-10 | | Release date: | 2012-11-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4HF4
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4HEU
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5HAV
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5IME
 | | Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 | | Descriptor: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | Authors: | Li, D, Wang, W. | | Deposit date: | 2016-03-06 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.217 Å) | | Cite: | Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
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7TR4
 | | MA2-MART1-HLAA0201 | | Descriptor: | Beta-2-microglobulin, GLYCEROL, HLA-A*02:01, ... | | Authors: | Yang, X, Jude, K.M, Garcia, K.C. | | Deposit date: | 2022-01-27 | | Release date: | 2022-11-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Facile repurposing of peptide-MHC-restricted antibodies for cancer immunotherapy.
Nat.Biotechnol., 41, 2023
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