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8HPU
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BU of 8hpu by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.4 RBD in complex with fab L4.65 and L5.34
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S2', fab L4.65, ...
著者Gao, G.F, Liu, S.
登録日2022-12-13
公開日2023-12-20
最終更新日2024-01-31
実験手法ELECTRON MICROSCOPY (2.56 Å)
主引用文献Dosing interval regimen shapes potency and breadth of antibody repertoire after vaccination of SARS-CoV-2 RBD protein subunit vaccine.
Cell Discov, 9, 2023
8HQ7
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BU of 8hq7 by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron Prototype RBD in complex with fab L4.65 and L5.34
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, fab L4.65, ...
著者Gao, G.F, Liu, S.
登録日2022-12-13
公開日2023-12-20
最終更新日2024-05-08
実験手法ELECTRON MICROSCOPY (2.7 Å)
主引用文献Dosing interval regimen shapes potency and breadth of antibody repertoire after vaccination of SARS-CoV-2 RBD protein subunit vaccine.
Cell Discov, 9, 2023
8HPF
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BU of 8hpf by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.2 RBD in complex with fab L4.65 and L5.34
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S2', fab L4.65, ...
著者Gao, G.F, Liu, S.
登録日2022-12-12
公開日2023-12-20
最終更新日2024-01-31
実験手法ELECTRON MICROSCOPY (2.34 Å)
主引用文献Dosing interval regimen shapes potency and breadth of antibody repertoire after vaccination of SARS-CoV-2 RBD protein subunit vaccine.
Cell Discov, 9, 2023
4FWX
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BU of 4fwx by Molmil
Aquoferric F33Y CuB myoglobin (F33Y L29H F43H sperm whale myoglobin)
分子名称: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
著者Gao, Y.-G, Stoner-Ma, D, Robinson, H, Petrik, I.D, Miner, K.D, Lu, Y.
登録日2012-07-02
公開日2012-07-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Designed Functional Metalloenzyme that Reduces O(2) to H(2) O with Over One Thousand Turnovers.
Angew.Chem.Int.Ed.Engl., 51, 2012
4FWZ
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BU of 4fwz by Molmil
Aquoferric CuB myoglobin (L29H F43H sperm whale myoglobin)
分子名称: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
著者Gao, Y.-G, Robinson, H, Petrik, I.D, Miner, K.D, Lu, Y.
登録日2012-07-02
公開日2012-07-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Designed Functional Metalloenzyme that Reduces O(2) to H(2) O with Over One Thousand Turnovers.
Angew.Chem.Int.Ed.Engl., 51, 2012
4P0N
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BU of 4p0n by Molmil
Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor
分子名称: GLYCEROL, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
著者Chmait, S.
登録日2014-02-21
公開日2014-10-01
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4FWY
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BU of 4fwy by Molmil
F33Y CuB myoglobin (F33Y L29H F43H sperm whale myoglobin) with copper bound
分子名称: COPPER (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE
著者Gao, Y.-G, Robinson, H, Petrik, I.D, Miner, K.D, Lu, Y.
登録日2012-07-02
公開日2012-07-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Designed Functional Metalloenzyme that Reduces O(2) to H(2) O with Over One Thousand Turnovers.
Angew.Chem.Int.Ed.Engl., 51, 2012
4HEU
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BU of 4heu by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)
分子名称: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol, SULFATE ION, ZINC ION, ...
著者Chmait, S, Jordan, S.
登録日2012-10-04
公開日2012-12-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4P1R
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BU of 4p1r by Molmil
Crystal Structure of PDE10A with Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors
分子名称: GLYCEROL, N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine, SULFATE ION, ...
著者Chmait, S.
登録日2014-02-27
公開日2014-07-23
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.243 Å)
主引用文献Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4HF4
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BU of 4hf4 by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4-(benzo[d]thiazol-2-ylamino)phenoxy)pyrazin-2-yl)piperidin-4-yl)ethanol)
分子名称: (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol, GLYCEROL, SULFATE ION, ...
著者Chmait, S, Jordan, S.
登録日2012-10-04
公開日2012-12-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4H1J
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BU of 4h1j by Molmil
Crystal structure of PYK2 with the pyrazole 13a
分子名称: 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
著者Han, S.
登録日2012-09-10
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4H1M
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BU of 4h1m by Molmil
Crystal structure of PYK2 with the indole 10c
分子名称: 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta
著者Han, S.
登録日2012-09-10
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4TPP
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BU of 4tpp by Molmil
2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors
分子名称: 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone, GLYCEROL, SULFATE ION, ...
著者Chmait, S.
登録日2014-06-09
公開日2014-12-17
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
4TPM
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BU of 4tpm by Molmil
Crystal structure of 2-(3-alkoxy-1-azetidinyl) quinolines as PDE10A Inhibitors
分子名称: GLYCEROL, SULFATE ION, ZINC ION, ...
著者Chmait, S.
登録日2014-06-08
公開日2014-12-17
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
4PHW
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BU of 4phw by Molmil
Crystal Structure of PDE10A with 1H-benzimidazol-2-yl(4-((3-(tetrahydro-2H-pyran-4-yl)-2-pyridinyl)oxy)phenyl)methanone
分子名称: 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone, SULFATE ION, ZINC ION, ...
著者Chmait, S.
登録日2014-05-07
公開日2014-08-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Clinical Candidate 1-(4-(3-(4-(1H-Benzo[d]imidazole-2-carbonyl)phenoxy)pyrazin-2-yl)piperidin-1-yl)ethanone (AMG 579), A Potent, Selective, and Efficacious Inhibitor of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 57, 2014
4HVA
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BU of 4hva by Molmil
Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6
分子名称: Caspase-6, N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide, VEID Inhibitor
著者Murray, J.M, Steffek, M.
登録日2012-11-05
公開日2013-03-20
実験手法X-RAY DIFFRACTION (2.074 Å)
主引用文献Mechanistic and structural understanding of uncompetitive inhibitors of caspase-6.
Plos One, 7, 2012
7S2R
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BU of 7s2r by Molmil
nanobody bound to IL-2Rg
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, Cytokine receptor common subunit gamma, ...
著者Glassman, C.R, Jude, K.M, Yen, M, Garcia, K.C.
登録日2021-09-03
公開日2022-03-30
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Facile discovery of surrogate cytokine agonists.
Cell, 185, 2022
7S2S
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BU of 7s2s by Molmil
nanobody bound to Interleukin-2Rbeta
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IL2Rb-binding nanobody, Interleukin-2 receptor subunit beta, ...
著者Glassman, C.R, Jude, K.M, Yen, M, Garcia, K.C.
登録日2021-09-03
公開日2022-03-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Facile discovery of surrogate cytokine agonists.
Cell, 185, 2022
1U6Q
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BU of 1u6q by Molmil
Substituted 2-Naphthamadine inhibitors of Urokinase
分子名称: TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE, Urokinase-type plasminogen activator
著者Bruncko, M, McClellan, W, Wendt, M.D, Sauer, D.R, Geyer, A, Dalton, C.R, Kaminski, M.K, Nienaber, V.L, Rockway, T.R, Giranda, V.L.
登録日2004-07-30
公開日2004-10-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Naphthamidine urokinase plasminogen activator inhibitors with improved pharmacokinetic properties.
Bioorg.Med.Chem.Lett., 15, 2005
6YE1
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BU of 6ye1 by Molmil
Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV)
分子名称: 5'-nucleotidase, ZINC ION, [(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
著者Scaletti, E, Strater, N.
登録日2020-03-23
公開日2021-01-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors.
J.Med.Chem., 64, 2021
6EAY
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BU of 6eay by Molmil
Structural Basis for Broad Neutralization of Ebolaviruses by an Antibody Targeting the Glycoprotein Fusion Loop
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CA45 heavy chain, CA45 light chain, ...
著者Janus, B.M, Ofek, G.
登録日2018-08-03
公開日2018-10-10
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.72 Å)
主引用文献Structural basis for broad neutralization of ebolaviruses by an antibody targeting the glycoprotein fusion loop.
Nat Commun, 9, 2018
2OJU
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BU of 2oju by Molmil
X-ray structure of complex of human cyclophilin J with cyclosporin A
分子名称: CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE-LIKE 3
著者Xia, Z, Huang, L.
登録日2007-01-14
公開日2008-01-22
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Targeting Cyclophilin J, a Novel Peptidyl-Prolyl Isomerase, Can Induce Cellular G1/S Arrest and Repress the Growth of Hepatocellular Carcinoma
To be Published
2OK3
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BU of 2ok3 by Molmil
X-ray structure of human cyclophilin J at 2.0 angstrom
分子名称: NICKEL (II) ION, Peptidyl-prolyl cis-trans isomerase-like 3
著者Xia, Z.
登録日2007-01-15
公開日2008-01-22
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Targeting Cyclophilin J, a novel peptidyl-prolyl isomerase, can induce cellular G1/S arrest and repress the growth of Hepatocellular carcinoma
To be Published
2GER
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BU of 2ger by Molmil
Crystal Structure and Oxidative Mechanism of Human Pyrroline-5-carboxylate Reductase
分子名称: Pyrroline-5-carboxylate reductase 1
著者Meng, Z, Lou, Z, Liu, Z, Rao, Z.
登録日2006-03-20
公開日2006-09-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Crystal structure of human pyrroline-5-carboxylate reductase
J.Mol.Biol., 359, 2006
2GR9
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BU of 2gr9 by Molmil
Crystal structure of P5CR complexed with NADH
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLUTAMIC ACID, Pyrroline-5-carboxylate reductase 1
著者Meng, Z, Lou, Z, Liu, Z, Rao, Z.
登録日2006-04-23
公開日2006-10-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Crystal structure of human pyrroline-5-carboxylate reductase
J.Mol.Biol., 359, 2006

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