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3BOA
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BU of 3boa by Molmil
Crystal structure of yeast protein disulfide isomerase.
Descriptor: Protein disulfide-isomerase
Authors:Tian, G, Lennarz, W.J, Schindelin, H.
Deposit date:2007-12-17
Release date:2008-09-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:The Catalytic Activity of Protein-disulfide Isomerase Requires a Conformationally Flexible Molecule.
J.Biol.Chem., 283, 2008
2B5E
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BU of 2b5e by Molmil
Crystal Structure of Yeast Protein Disulfide Isomerase
Descriptor: BARIUM ION, GLYCEROL, Protein disulfide-isomerase
Authors:Schindelin, H, Tian, G.
Deposit date:2005-09-28
Release date:2006-01-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The crystal structure of yeast protein disulfide isomerase suggests cooperativity between its active sites.
Cell(Cambridge,Mass.), 124, 2006
2VA7
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BU of 2va7 by Molmil
X-ray crystal structure of beta secretase complexed with compound 27
Descriptor: (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA5
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BU of 2va5 by Molmil
X-ray crystal structure of beta secretase complexed with compound 8c
Descriptor: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA6
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BU of 2va6 by Molmil
X-ray crystal structure of beta secretase complexed with compound 24
Descriptor: (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
3H4P
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BU of 3h4p by Molmil
Proteasome 20S core particle from Methanocaldococcus jannaschii
Descriptor: Proteasome subunit alpha, Proteasome subunit beta
Authors:Jeffrey, P.D, Zhang, F, Hu, M, Tian, G, Zhang, P, Finley, D, Shi, Y.
Deposit date:2009-04-20
Release date:2009-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (4.1 Å)
Cite:Structural Insights into the Regulatory Particle of the Proteasome from Methanocaldococcus jannaschii.
Mol.Cell, 34, 2009
3H4M
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BU of 3h4m by Molmil
AAA ATPase domain of the proteasome- activating nucleotidase
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Proteasome-activating nucleotidase
Authors:Jeffrey, P, Zhang, F, Hu, M, Tian, G, Zhang, P, Finley, D, Shi, Y.
Deposit date:2009-04-20
Release date:2009-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.106 Å)
Cite:Structural Insights into the Regulatory Particle of the Proteasome from Methanocaldococcus jannaschii.
Mol.Cell, 34, 2009
3H43
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BU of 3h43 by Molmil
N-terminal domain of the proteasome-activating nucleotidase of Methanocaldococcus jannaschii
Descriptor: Proteasome-activating nucleotidase
Authors:Jeffrey, P.D, Zhang, F, Hu, M, Tian, G, Zhang, P, Finley, D, Shi, Y.
Deposit date:2009-04-17
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Insights into the Regulatory Particle of the Proteasome from Methanocaldococcus jannaschii.
Mol.Cell, 34, 2009
4AJG
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BU of 4ajg by Molmil
Identification and structural characterization of PDE10 fragment inhibitors
Descriptor: CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, MAGNESIUM ION, ...
Authors:Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S.
Deposit date:2012-02-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification and Structural Characterization of Pde10 Fragment Inhibitors
To be Published
4AJD
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BU of 4ajd by Molmil
Identification and structural characterization of PDE10 fragment inhibitors
Descriptor: 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ...
Authors:Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S.
Deposit date:2012-02-16
Release date:2013-03-06
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification and Structural Characterization of Pde10 Fragment Inhibitors
To be Published
4AJM
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BU of 4ajm by Molmil
Development of a plate-based optical biosensor methodology to identify PDE10 fragment inhibitors
Descriptor: 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ...
Authors:Geschwindner, S, Johansson, P, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Albert, J.S.
Deposit date:2012-02-16
Release date:2013-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Development of a Plate-Based Optical Biosensor Methodology to Identify Pde10 Fragment Inhibitors
To be Published
4AJF
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BU of 4ajf by Molmil
Identification and structural characterization of PDE10 fragment inhibitors
Descriptor: CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, MAGNESIUM ION, ...
Authors:Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S.
Deposit date:2012-02-16
Release date:2013-03-06
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification and Structural Characterization of Pde10 Fragment Inhibitors
To be Published
7BV1
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BU of 7bv1 by Molmil
Cryo-EM structure of the apo nsp12-nsp7-nsp8 complex
Descriptor: Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase, ...
Authors:Yin, W, Mao, C, Luan, X, Shen, D, Shen, Q, Su, H, Wang, X, Zhou, F, Zhao, W, Gao, M, Chang, S, Xie, Y.C, Tian, G, Jiang, H.W, Tao, S.C, Shen, J, Jiang, Y, Jiang, H, Xu, Y, Zhang, S, Zhang, Y, Xu, H.E.
Deposit date:2020-04-09
Release date:2020-04-22
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir.
Science, 368, 2020
7BV2
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BU of 7bv2 by Molmil
The nsp12-nsp7-nsp8 complex bound to the template-primer RNA and triphosphate form of Remdesivir(RTP)
Descriptor: MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ...
Authors:Yin, W, Mao, C, Luan, X, Shen, D, Shen, Q, Su, H, Wang, X, Zhou, F, Zhao, W, Gao, M, Chang, S, Xie, Y.C, Tian, G, Jiang, H.W, Tao, S.C, Shen, J, Jiang, Y, Jiang, H, Xu, Y, Zhang, S, Zhang, Y, Xu, H.E.
Deposit date:2020-04-09
Release date:2020-04-22
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir.
Science, 368, 2020
8TXY
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BU of 8txy by Molmil
X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera
Descriptor: DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ...
Authors:Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M.
Deposit date:2023-08-24
Release date:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
7LS5
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BU of 7ls5 by Molmil
Cryo-EM structure of the Pre3-1 20S proteasome core particle
Descriptor: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ...
Authors:Schnell, H.M, Walsh Jr, R.M, Rawson, S, Hanna, J.W.
Deposit date:2021-02-17
Release date:2021-04-14
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (2.74 Å)
Cite:Structures of chaperone-associated assembly intermediates reveal coordinated mechanisms of proteasome biogenesis.
Nat.Struct.Mol.Biol., 28, 2021
7LS6
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BU of 7ls6 by Molmil
Cryo-EM structure of Pre-15S proteasome core particle assembly intermediate purified from Pre3-1 proteasome mutant (G34D)
Descriptor: Proteasome assembly chaperone 2, Proteasome chaperone 1, Proteasome maturation factor UMP1, ...
Authors:Schnell, H.M, Walsh Jr, R.M, Rawson, S, Hanna, J.W.
Deposit date:2021-02-17
Release date:2021-04-14
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.17 Å)
Cite:Structures of chaperone-associated assembly intermediates reveal coordinated mechanisms of proteasome biogenesis.
Nat.Struct.Mol.Biol., 28, 2021
7LSX
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BU of 7lsx by Molmil
Cryo-EM structure of 13S proteasome core particle assembly intermediate purified from Pre3-1 proteasome mutant (G34D)
Descriptor: Proteasome assembly chaperone 2, Proteasome chaperone 1, Proteasome maturation factor UMP1, ...
Authors:Schnell, H.M, Walsh Jr, R.M, Rawson, S, Hanna, J.W.
Deposit date:2021-02-18
Release date:2021-04-14
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.61 Å)
Cite:Structures of chaperone-associated assembly intermediates reveal coordinated mechanisms of proteasome biogenesis.
Nat.Struct.Mol.Biol., 28, 2021
7QO5
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BU of 7qo5 by Molmil
26S proteasome Rpt1-RK -Ubp6-UbVS complex in the si state
Descriptor: 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ...
Authors:Hung, K.Y.S, Klumpe, S, Eisele, M.R, Elsasser, S, Geng, T.T, Cheng, T.C, Joshi, T, Rudack, T, Sakata, E, Finley, D.
Deposit date:2021-12-23
Release date:2022-03-16
Last modified:2023-03-15
Method:ELECTRON MICROSCOPY (6 Å)
Cite:Allosteric control of Ubp6 and the proteasome via a bidirectional switch.
Nat Commun, 13, 2022
3SHZ
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BU of 3shz by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Descriptor: 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Chen, T.T, Chen, T, Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.449 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SHY
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BU of 3shy by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Descriptor: 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Chen, T.T, Chen, T, Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.647 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SIE
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BU of 3sie by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Descriptor: 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase
Authors:Chen, T.T, Chen, T, Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
8GPN
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BU of 8gpn by Molmil
Human menin in complex with H3K79Me2 nucleosome
Descriptor: DNA (177-MER), Histone H2A type 1, Histone H2B 1.1, ...
Authors:Lin, J, Yu, D, Lam, W.H, Dang, S, Zhai, Y, Li, X.D.
Deposit date:2022-08-26
Release date:2023-02-15
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Menin "reads" H3K79me2 mark in a nucleosomal context.
Science, 379, 2023
4G2W
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BU of 4g2w by Molmil
Crystal structure of PDE5A in complex with its inhibitor
Descriptor: 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T.T, Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
4G2Y
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BU of 4g2y by Molmil
Crystal structure of PDE5A complexed with its inhibitor
Descriptor: 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Ren, J, Chen, T.T, Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012

 

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