6HAM
 
 | | Adenylate kinase | | Descriptor: | Adenylate kinase, BIS(ADENOSINE)-5'-PENTAPHOSPHATE | | Authors: | Kantaev, R, Inbal, R, Goldenzweig, A, Barak, Y, Dym, O, Peleg, Y, Albek, S, Fleishman, S.J, Haran, G. | | Deposit date: | 2018-08-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Manipulating the Folding Landscape of a Multidomain Protein.
J.Phys.Chem.B, 122, 2018
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3FGC
 | | Crystal Structure of the Bacterial Luciferase:Flavin Complex Reveals the Basis of Intersubunit Communication | | Descriptor: | Alkanal monooxygenase alpha chain, Alkanal monooxygenase beta chain, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Campbell, Z.T, Weichsel, A, Montfort, W.R, Baldwin, T.O. | | Deposit date: | 2008-12-05 | | Release date: | 2009-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the bacterial luciferase/flavin complex provides insight into the function of the beta subunit.
Biochemistry, 48, 2009
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2VQF
 | | Modified uridines with C5-methylene substituents at the first position of the tRNA anticodon stabilize U-G wobble pairing during decoding | | Descriptor: | 16S RRNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ... | | Authors: | Kurata, S, Weixlbaumer, A, Ohtsuki, T, Shimazaki, T, Wada, T, Kirino, Y, Takai, K, Watanabe, K, Ramakrishnan, V, Suzuki, T. | | Deposit date: | 2008-03-14 | | Release date: | 2008-04-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Modified Uridines with C5-Methylene Substituents at the First Position of the tRNA Anticodon Stabilize U.G Wobble Pairing During Decoding.
J.Biol.Chem., 283, 2008
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2VQE
 | | Modified uridines with C5-methylene substituents at the first position of the tRNA anticodon stabilize U-G wobble pairing during decoding | | Descriptor: | 16S RRNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ... | | Authors: | Kurata, S, Weixlbaumer, A, Ohtsuki, T, Shimazaki, T, Wada, T, Kirino, Y, Takai, K, Watanabe, K, Ramakrishnan, V, Suzuki, T. | | Deposit date: | 2008-03-13 | | Release date: | 2008-04-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Modified Uridines with C5-Methylene Substituents at the First Position of the tRNA Anticodon Stabilize U.G Wobble Pairing During Decoding.
J.Biol.Chem., 283, 2008
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3SKX
 | | Crystal structure of the ATP binding domain of Archaeoglobus fulgidus COPB | | Descriptor: | ACETATE ION, Copper-exporting P-type ATPase B | | Authors: | Jayakanthan, S, Roberts, S.A, Weichsel, A, Arguello, J.M, McEvoy, M.M. | | Deposit date: | 2011-06-23 | | Release date: | 2012-06-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Conformations of the apo-, substrate-bound and phosphate-bound ATP-binding domain of the Cu(II) ATPase CopB illustrate coupling of domain movement to the catalytic cycle.
Biosci.Rep., 32, 2012
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2HIN
 | | Structure of N15 Cro at 1.05 A: an ortholog of lambda Cro with a completely different but equally effective dimerization mechanism | | Descriptor: | Repressor protein, SULFATE ION | | Authors: | Dubrava, M.S, Ingram, W.M, Roberts, S.A, Weichsel, A, Montfort, W.R, Cordes, M.H. | | Deposit date: | 2006-06-29 | | Release date: | 2007-07-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | N15 Cro and lambda Cro: orthologous DNA-binding domains with completely different but equally effective homodimer interfaces.
Protein Sci., 17, 2008
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2NRM
 | | S-nitrosylated blackfin tuna myoglobin | | Descriptor: | GLYCEROL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Schreiter, E.R, Rodr guez, M.M, Weichsel, A, Montfort, W.R, Bonaventura, J. | | Deposit date: | 2006-11-02 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | S-nitrosylation-induced conformational change in blackfin tuna myoglobin.
J.Biol.Chem., 282, 2007
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2NRL
 | | Blackfin tuna myoglobin | | Descriptor: | 1,2-ETHANEDIOL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Schreiter, E.R, Rodr guez, M.M, Weichsel, A, Montfort, W.R, Bonaventura, J. | | Deposit date: | 2006-11-02 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.91 Å) | | Cite: | S-nitrosylation-induced conformational change in blackfin tuna myoglobin.
J.Biol.Chem., 282, 2007
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2NX0
 | | Ferrous nitrosyl blackfin tuna myoglobin | | Descriptor: | Myoglobin, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Schreiter, E.R, Rodriguez, M.M, Weichsel, A, Montfort, W.R, Bonaventura, J. | | Deposit date: | 2006-11-16 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | S-nitrosylation-induced conformational change in blackfin tuna myoglobin.
J.Biol.Chem., 282, 2007
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2P2C
 | | Inhibition of caspase-2 by a designed ankyrin repeat protein (DARPin) | | Descriptor: | Caspase-2 | | Authors: | Roschitzki Voser, H, Briand, C, Capitani, G, Gruetter, M.G. | | Deposit date: | 2007-03-07 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Inhibition of Caspase-2 by a Designed Ankyrin Repeat Protein: Specificity, Structure, and Inhibition Mechanism.
Structure, 15, 2007
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7R0N
 | | KRasG12C in complex with GDP and compound 2 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-02-02 | | Release date: | 2022-04-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
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7R0Q
 | | KRasG12C in complex with GDP and compound 3 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-02-02 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
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7R0M
 | | KRasG12C in complex with GDP and JDQ443 | | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-02-02 | | Release date: | 2022-04-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.611 Å) | | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
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6CT7
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5K0H
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7SEK
 | | Solution structure of the zinc finger domain of murine MetAP1, complexed with ZNG N-terminal peptide | | Descriptor: | COBW domain-containing protein 1,Methionine aminopeptidase 1 fusion, ZINC ION | | Authors: | Edmonds, K.A, Jordan, M.R, Thalluri, K, Wu, H, Di Marchi, R, Giedroc, D.P. | | Deposit date: | 2021-09-30 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Zn-regulated GTPase metalloprotein activator 1 modulates vertebrate zinc homeostasis.
Cell, 185, 2022
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6W50
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2020-03-12 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
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6OQN
 | | Crystal structure of Mcl1 with inhibitor 7 | | Descriptor: | (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6OQB
 | | Co-crystal structure of Mcl1 with inhibitor 10 | | Descriptor: | (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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6O6G
 | | Co-crystal structure of Mcl1 with inhibitor | | Descriptor: | (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-03-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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5WB6
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5TKT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5EXN
 | | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Authors: | Sheriff, S. | | Deposit date: | 2015-11-23 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
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5TKS
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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