2Y9X
 
 | | Crystal structure of PPO3, a tyrosinase from Agaricus bisporus, in deoxy-form that contains additional unknown lectin-like subunit, with inhibitor tropolone | | Descriptor: | 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE, COPPER (II) ION, HOLMIUM ATOM, ... | | Authors: | Ismaya, W.T, Rozeboom, H.J, Weijn, A, Mes, J.J, Fusetti, F, Wichers, H.J, Dijkstra, B.W. | | Deposit date: | 2011-02-17 | | Release date: | 2011-07-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Crystal Structure of Agaricus Bisporus Mushroom Tyrosinase: Identity of the Tetramer Subunits and Interaction with Tropolone.
Biochemistry, 50, 2011
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2OZO
 | | Autoinhibited intact human ZAP-70 | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase ZAP-70 | | Authors: | Deindl, S, Kadlecek, T.A, Brdicka, T, Cao, X, Weiss, A, Kuriyan, J. | | Deposit date: | 2007-02-26 | | Release date: | 2007-05-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Basis for the Inhibition of Tyrosine Kinase Activity of ZAP-70.
Cell(Cambridge,Mass.), 129, 2007
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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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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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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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6CT7
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5K0H
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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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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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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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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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7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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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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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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4Y8X
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4Y8Z
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4X6P
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5QCK
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCM
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5Q0E
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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