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8HUO
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BU of 8huo by Molmil
X-ray structure of human PPAR delta ligand binding domain-seladelpar co-crystals obtained by co-crystallization
分子名称: Peroxisome proliferator-activated receptor delta, Seladelpar
著者Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
登録日2022-12-24
公開日2023-08-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.671 Å)
主引用文献Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
4CJN
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BU of 4cjn by Molmil
Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand
分子名称: (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid, CADMIUM ION, CHLORIDE ION, ...
著者Bouley, R, Otero, L.H, Rojas-Altuve, A, Hermoso, J.A.
登録日2013-12-21
公開日2015-02-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.947 Å)
主引用文献Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4-Cyanostyryl)Quinazolin-4(3H)-One.
J.Am.Chem.Soc., 137, 2015
2COM
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BU of 2com by Molmil
The solution structure of the SWIRM domain of human LSD1
分子名称: Lysine-specific histone demethylase 1
著者Tochio, N, Umehara, T, Koshiba, S, Inoue, M, Tanaka, A, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
登録日2005-05-18
公開日2005-11-18
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure of the SWIRM domain of human histone demethylase LSD1
Structure, 14, 2006
6NOU
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BU of 6nou by Molmil
An scFv derived from ixekizumab
分子名称: GLYCEROL, scFv derived from ixekizumab
著者Durbin, J.D, Clawson, D.K, Lu, F, Tian, Y, Lu, J, Atwell, S.
登録日2019-01-16
公開日2019-06-19
最終更新日2019-08-14
実験手法X-RAY DIFFRACTION (1.914 Å)
主引用文献Development of tibulizumab, a tetravalent bispecific antibody targeting BAFF and IL-17A for the treatment of autoimmune disease.
Mabs, 11, 2019
2NDI
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BU of 2ndi by Molmil
Solution structure of the toxin ISTX-I from Ixodes scapularis
分子名称: Putative secreted salivary protein
著者Hu, K.
登録日2016-06-01
公開日2017-06-07
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献A sodium channel inhibitor ISTX-I with a novel structure provides a new hint at the evolutionary link between two toxin folds.
Sci Rep, 6, 2016
7C2V
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BU of 7c2v by Molmil
Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948
分子名称: 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Krishnamurthy, N.R, Robert, B.
登録日2020-05-09
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Acs Med.Chem.Lett., 11, 2020
3WBD
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BU of 3wbd by Molmil
Crystal structure of anti-polysialic acid antibody single chain Fv fragment (mAb735) complexed with octasialic acid
分子名称: CITRATE ANION, N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid, single chain Fv fragment of mAb735
著者Nagae, M, Ikeda, A, Hanashima, S, Kitajima, K, Sato, C, Yamaguchi, Y.
登録日2013-05-14
公開日2013-10-16
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of anti-polysialic acid antibody single chain Fv fragment complexed with octasialic acid: insight into the binding preference for polysialic acid.
J.Biol.Chem., 288, 2013
7C2W
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BU of 7c2w by Molmil
Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor
分子名称: Interleukin-1 receptor-associated kinase 4, N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
著者Krishnamurthy, N.R, Anirudha, L.
登録日2020-05-09
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Acs Med.Chem.Lett., 11, 2020
5NX5
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BU of 5nx5 by Molmil
Crystal structure of Linalool/Nerolidol synthase from Streptomyces clavuligerus in complex with 2-fluorogeranyl diphosphate
分子名称: (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, CHLORIDE ION, GLYCEROL, ...
著者Karuppiah, V, Leys, D, Scrutton, N.S.
登録日2017-05-09
公開日2017-09-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.
ACS Catal, 7, 2017
7LA4
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BU of 7la4 by Molmil
Integrin AlphaIIbBeta3-PT25-2 Complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Bush, M.W, Walz, T, Coller, B, Filizola, M, Spasic, A, Nesic, D, Li, J.
登録日2021-01-05
公開日2022-01-12
最終更新日2022-07-27
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Electron microscopy shows that binding of monoclonal antibody PT25-2 primes integrin alpha IIb beta 3 for ligand binding.
Blood Adv, 5, 2021
7LBC
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BU of 7lbc by Molmil
Structure of human GGT1 in complex with Lnt2-65 compound
分子名称: (2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Terzyan, S.S, Hanigan, M.
登録日2021-01-07
公開日2022-02-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase.
Bioorg.Med.Chem., 73, 2022
7LD9
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BU of 7ld9 by Molmil
Structure of human GGT1 in complex with ABBA
分子名称: (2R)-2-amino-4-boronobutanoic acid, (2S)-2-amino-4-boronobutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Terzyan, S.S, Hanigan, M.
登録日2021-01-12
公開日2022-02-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase.
Bioorg.Med.Chem., 73, 2022
4GKQ
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BU of 4gkq by Molmil
Structure of the neck and C-terminal motor homology domain of ViK1 from Candida glabrata
分子名称: SPINDLE POLE BODY-ASSOCIATED PROTEIN VIK1
著者Duan, D, Allingham, J.S.
登録日2012-08-13
公開日2012-10-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Neck Rotation and Neck Mimic Docking in the Noncatalytic Kar3-associated Protein Vik1.
J.Biol.Chem., 287, 2012
7WFC
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BU of 7wfc by Molmil
X-ray structure of HKU1-PLP2(Cys109Ser) catalytic mutant in complex with free ubiquitin
分子名称: 1,2-ETHANEDIOL, 60S ribosomal protein L40, Papain-like protease, ...
著者Xiong, Y.X, Fu, Z.Y, Huang, H.
登録日2021-12-26
公開日2022-12-28
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The substrate selectivity of papain-like proteases from human-infecting coronaviruses correlates with innate immune suppression.
Sci.Signal., 16, 2023
3VTP
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BU of 3vtp by Molmil
HIV fusion inhibitor MT-C34
分子名称: Transmembrane protein gp41
著者Yao, X, Waltersperger, S, Wang, M, Cui, S.
登録日2012-06-02
公開日2012-08-22
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The M-T hook structure is critical for design of HIV-1 fusion inhibitors.
J.Biol.Chem., 287, 2012
2XQK
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BU of 2xqk by Molmil
X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(S)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Wandhammer, M, Carletti, E, Gillon, E, Masson, P, Goeldner, M, Noort, D, Nachon, F.
登録日2010-09-02
公開日2011-03-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents.
J.Biol.Chem., 286, 2011
6CVX
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BU of 6cvx by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with AJ-50 (MK-5172 linear analogue)
分子名称: GLYCEROL, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-03-29
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.779 Å)
主引用文献Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
ACS Med Chem Lett, 9, 2018
6CVY
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BU of 6cvy by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with AJ-21 (MK-5172 linear analogue)
分子名称: 3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide, GLYCEROL, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-03-29
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.798 Å)
主引用文献Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
ACS Med Chem Lett, 9, 2018
6CVW
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BU of 6cvw by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with AJ-52 (MK-5172 linear analogue)
分子名称: N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide, NS3 protease, SULFATE ION, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-03-29
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
ACS Med Chem Lett, 9, 2018
5KO9
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BU of 5ko9 by Molmil
Crystal Structure of the SRAP Domain of Human HMCES Protein
分子名称: Embryonic stem cell-specific 5-hydroxymethylcytosine-binding protein, UNKNOWN ATOM OR ION
著者Halabelian, L, Li, Y, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2016-06-29
公開日2016-08-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural basis of HMCES interactions with abasic DNA and multivalent substrate recognition.
Nat.Struct.Mol.Biol., 26, 2019
8C28
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14-3-3 in complex with PyrinpS208pS242
分子名称: 14-3-3 protein sigma, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pyrin
著者Lau, R, Ottmann, C, Hann, M.
登録日2022-12-21
公開日2024-01-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献14-3-3/Pyrin complex
To Be Published
8C2Y
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BU of 8c2y by Molmil
14-3-3 in complex with Pyrinp pS242
分子名称: 14-3-3 protein sigma, Pyrin pS242 peptide
著者Lau, R, Ottmann, C, Hann, M.
登録日2022-12-23
公開日2024-01-10
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献14-3-3/Pyrin complex
To Be Published
6JTD
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BU of 6jtd by Molmil
Crystal structure of TcCGT1 in complex with UDP
分子名称: 1,2-ETHANEDIOL, C-glycosyltransferase, URIDINE-5'-DIPHOSPHATE
著者Zhao, P, Yun, C.H.
登録日2019-04-10
公開日2019-06-19
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Molecular and Structural Characterization of a Promiscuous C-Glycosyltransferase from Trollius chinensis.
Angew.Chem.Int.Ed.Engl., 58, 2019
6DD6
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BU of 6dd6 by Molmil
Crystal structure of bacterial (6-4) photolyase PhrB from in situ serial Laue diffraction
分子名称: 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol, FLAVIN-ADENINE DINUCLEOTIDE, IRON/SULFUR CLUSTER, ...
著者Ren, Z.
登録日2018-05-09
公開日2018-07-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal-on-crystal chips for in situ serial diffraction at room temperature.
Lab Chip, 18, 2018
7WID
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BU of 7wid by Molmil
Crystal structure of Staphylococcus aureus ClpP in complex with ZG180
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ...
著者Wei, B.Y, Gan, J.H, Yang, C.-G.
登録日2022-01-03
公開日2022-11-16
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022

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