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2Y9X
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BU of 2y9x by Molmil
Crystal structure of PPO3, a tyrosinase from Agaricus bisporus, in deoxy-form that contains additional unknown lectin-like subunit, with inhibitor tropolone
分子名称: 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE, COPPER (II) ION, HOLMIUM ATOM, ...
著者Ismaya, W.T, Rozeboom, H.J, Weijn, A, Mes, J.J, Fusetti, F, Wichers, H.J, Dijkstra, B.W.
登録日2011-02-17
公開日2011-07-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Crystal Structure of Agaricus Bisporus Mushroom Tyrosinase: Identity of the Tetramer Subunits and Interaction with Tropolone.
Biochemistry, 50, 2011
2OZO
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BU of 2ozo by Molmil
Autoinhibited intact human ZAP-70
分子名称: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase ZAP-70
著者Deindl, S, Kadlecek, T.A, Brdicka, T, Cao, X, Weiss, A, Kuriyan, J.
登録日2007-02-26
公開日2007-05-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural Basis for the Inhibition of Tyrosine Kinase Activity of ZAP-70.
Cell(Cambridge,Mass.), 129, 2007
2VQF
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BU of 2vqf by Molmil
Modified uridines with C5-methylene substituents at the first position of the tRNA anticodon stabilize U-G wobble pairing during decoding
分子名称: 16S RRNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ...
著者Kurata, S, Weixlbaumer, A, Ohtsuki, T, Shimazaki, T, Wada, T, Kirino, Y, Takai, K, Watanabe, K, Ramakrishnan, V, Suzuki, T.
登録日2008-03-14
公開日2008-04-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献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
2VQE
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BU of 2vqe by Molmil
Modified uridines with C5-methylene substituents at the first position of the tRNA anticodon stabilize U-G wobble pairing during decoding
分子名称: 16S RRNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ...
著者Kurata, S, Weixlbaumer, A, Ohtsuki, T, Shimazaki, T, Wada, T, Kirino, Y, Takai, K, Watanabe, K, Ramakrishnan, V, Suzuki, T.
登録日2008-03-13
公開日2008-04-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
2NX0
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BU of 2nx0 by Molmil
Ferrous nitrosyl blackfin tuna myoglobin
分子名称: Myoglobin, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Schreiter, E.R, Rodriguez, M.M, Weichsel, A, Montfort, W.R, Bonaventura, J.
登録日2006-11-16
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献S-nitrosylation-induced conformational change in blackfin tuna myoglobin.
J.Biol.Chem., 282, 2007
2HIN
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BU of 2hin by Molmil
Structure of N15 Cro at 1.05 A: an ortholog of lambda Cro with a completely different but equally effective dimerization mechanism
分子名称: Repressor protein, SULFATE ION
著者Dubrava, M.S, Ingram, W.M, Roberts, S.A, Weichsel, A, Montfort, W.R, Cordes, M.H.
登録日2006-06-29
公開日2007-07-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献N15 Cro and lambda Cro: orthologous DNA-binding domains with completely different but equally effective homodimer interfaces.
Protein Sci., 17, 2008
2NRM
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BU of 2nrm by Molmil
S-nitrosylated blackfin tuna myoglobin
分子名称: GLYCEROL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
著者Schreiter, E.R, Rodr guez, M.M, Weichsel, A, Montfort, W.R, Bonaventura, J.
登録日2006-11-02
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.09 Å)
主引用文献S-nitrosylation-induced conformational change in blackfin tuna myoglobin.
J.Biol.Chem., 282, 2007
2NRL
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BU of 2nrl by Molmil
Blackfin tuna myoglobin
分子名称: 1,2-ETHANEDIOL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
著者Schreiter, E.R, Rodr guez, M.M, Weichsel, A, Montfort, W.R, Bonaventura, J.
登録日2006-11-02
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (0.91 Å)
主引用文献S-nitrosylation-induced conformational change in blackfin tuna myoglobin.
J.Biol.Chem., 282, 2007
6CT7
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BU of 6ct7 by Molmil
Fab of anti-a-synuclein antibody BIIB054 in complex with acetylated a-synuclein peptide (1-10)
分子名称: ACE-MET-ASP-VAL-PHE-MET-LYS-GLY-LEU-SER-LYS, BIIB054 Fab heavy chain, BIIB054 Fab light chain, ...
著者Arndt, J.W.
登録日2018-03-22
公開日2018-12-19
最終更新日2018-12-26
実験手法X-RAY DIFFRACTION (1.903 Å)
主引用文献Development of an aggregate-selective, human-derived alpha-synuclein antibody BIIB054 that ameliorates disease phenotypes in Parkinson's disease models.
Neurobiol. Dis., 124, 2018
5K0H
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BU of 5k0h by Molmil
Human factor Xa in complex with synthetic inhibitor benzylsulfonyl-dSer(Benzyl)-Gly-4-amidinobenzylamide
分子名称: CALCIUM ION, Coagulation factor X, O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
著者Steinmetzer, T.
登録日2016-05-17
公開日2016-07-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献New substrate analogue inhibitors of factor Xa containing 4-amidinobenzylamide as P1 residue: part 1.
Medicinal Chemistry, 2, 2006
7R0N
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BU of 7r0n by Molmil
KRasG12C in complex with GDP and compound 2
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Ostermann, N.
登録日2022-02-02
公開日2022-04-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7R0Q
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BU of 7r0q by Molmil
KRasG12C in complex with GDP and compound 3
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Ostermann, N.
登録日2022-02-02
公開日2022-04-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7R0M
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BU of 7r0m by Molmil
KRasG12C in complex with GDP and JDQ443
分子名称: 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, ...
著者Ostermann, N.
登録日2022-02-02
公開日2022-04-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.611 Å)
主引用文献Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7SEK
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BU of 7sek by Molmil
Solution structure of the zinc finger domain of murine MetAP1, complexed with ZNG N-terminal peptide
分子名称: COBW domain-containing protein 1,Methionine aminopeptidase 1 fusion, ZINC ION
著者Edmonds, K.A, Jordan, M.R, Thalluri, K, Wu, H, Di Marchi, R, Giedroc, D.P.
登録日2021-09-30
公開日2022-06-01
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Zn-regulated GTPase metalloprotein activator 1 modulates vertebrate zinc homeostasis.
Cell, 185, 2022
2P2C
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BU of 2p2c by Molmil
Inhibition of caspase-2 by a designed ankyrin repeat protein (DARPin)
分子名称: Caspase-2
著者Roschitzki Voser, H, Briand, C, Capitani, G, Gruetter, M.G.
登録日2007-03-07
公開日2007-05-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.24 Å)
主引用文献Inhibition of Caspase-2 by a Designed Ankyrin Repeat Protein: Specificity, Structure, and Inhibition Mechanism.
Structure, 15, 2007
6W50
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BU of 6w50 by Molmil
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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2020-03-12
公開日2020-06-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
7MBO
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BU of 7mbo by Molmil
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
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian
著者Sheriff, S.
登録日2021-04-01
公開日2021-09-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.924 Å)
主引用文献Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
5EXN
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BU of 5exn by Molmil
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
分子名称: 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
著者Sheriff, S.
登録日2015-11-23
公開日2016-04-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5WB6
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BU of 5wb6 by Molmil
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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-06-28
公開日2017-08-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Macrocyclic factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
4Y8X
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BU of 4y8x by Molmil
Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ...
著者Sheriff, S.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
4Y8Z
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BU of 4y8z by Molmil
Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 1,2-ETHANEDIOL, Coagulation factor XIa, ...
著者Sheriff, S.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
4X6P
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BU of 4x6p by Molmil
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ...
著者Sheriff, S.
登録日2014-12-08
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
5QCK
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BU of 5qck by Molmil
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
分子名称: 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, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCM
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5Q0E
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献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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