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1YUK
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BU of 1yuk by Molmil
The crystal structure of the PSI/Hybrid domain/ I-EGF1 segment from the human integrin beta2 at 1.8 resolution
Descriptor: 2-acetamido-2-deoxy-alpha-D-glucopyranose, Integrin beta-2 A chain, Integrin beta-2 B chain
Authors:Shi, M, Sundramurthy, K, Liu, B, Tan, S.M, Law, S.K, Lescar, J.
Deposit date:2005-02-14
Release date:2005-07-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Crystal Structure of the Plexin-Semaphorin-Integrin Domain/Hybrid Domain/I-EGF1 Segment from the Human Integrin {beta}2 Subunit at 1.8-A Resolution
J.Biol.Chem., 280, 2005
2P28
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BU of 2p28 by Molmil
Structure of the PHE2 and PHE3 fragments of the integrin beta2 subunit
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Integrin beta-2
Authors:Shi, M, Foo, S.Y, Tan, S.M, Mitchell, E.P, Law, S.K.A, Lescar, J.
Deposit date:2007-03-07
Release date:2007-08-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A structural hypothesis for the transition between bent and extended conformations of the leukocyte beta2 integrins
J.Biol.Chem., 282, 2007
2P26
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BU of 2p26 by Molmil
Structure of the PHE2 and PHE3 fragments of the integrin beta2 subunit
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Integrin beta-2
Authors:Shi, M, Foo, S.Y, Tan, S.M, Mitchell, E.P, Law, S.K.A, Lescar, J.
Deposit date:2007-03-06
Release date:2007-08-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A structural hypothesis for the transition between bent and extended conformations of the leukocyte beta2 integrins
J.Biol.Chem., 282, 2007
7W76
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BU of 7w76 by Molmil
Crystal structure of the K. lactis Bre1 RBD in complex with Rad6, crystal form II
Descriptor: E3 ubiquitin-protein ligase BRE1, GLYCEROL, SULFATE ION, ...
Authors:Shi, M, Zhao, J, Xiang, S.
Deposit date:2021-12-03
Release date:2023-03-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Structural basis for the Rad6 activation by the Bre1 N-terminal domain.
Elife, 12, 2023
7W75
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BU of 7w75 by Molmil
Crystal structure of the K. lactis Bre1 RBD in complex with Rad6, crystal form I
Descriptor: E3 ubiquitin-protein ligase BRE1, Ubiquitin-conjugating enzyme E2 2
Authors:Shi, M, Zhao, J, Xiang, S.
Deposit date:2021-12-03
Release date:2023-03-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural basis for the Rad6 activation by the Bre1 N-terminal domain.
Elife, 12, 2023
7K5I
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BU of 7k5i by Molmil
SARS-COV-2 nsp1 in complex with human 40S ribosome
Descriptor: 40S ribosomal protein S10, 40S ribosomal protein S11, 40S ribosomal protein S12, ...
Authors:Wang, L, Shi, M, Wu, H.
Deposit date:2020-09-16
Release date:2020-10-14
Last modified:2021-03-17
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:SARS-CoV-2 Nsp1 suppresses host but not viral translation through a bipartite mechanism.
Biorxiv, 2020
2GC8
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BU of 2gc8 by Molmil
Structure of a Proline Sulfonamide Inhibitor Bound to HCV NS5b Polymerase
Descriptor: 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE, RNA-directed RNA polymerase
Authors:Gopalsamy, A, Chopra, R, Lim, K, Ciszewski, G, Shi, M, Curran, K.J, Sukits, S.F, Svenson, K, Bard, J, Ellingboe, J.W, Agarwal, A, Krishnamurthy, G, Howe, A.Y, Orlowski, M, Feld, B, O'connell, J, Mansour, T.S.
Deposit date:2006-03-13
Release date:2006-06-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
3BM9
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BU of 3bm9 by Molmil
Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90
Descriptor: 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F.
Deposit date:2007-12-12
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
3BMY
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BU of 3bmy by Molmil
Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90
Descriptor: 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F.
Deposit date:2007-12-13
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
2I1P
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BU of 2i1p by Molmil
Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin
Descriptor: CALCIUM ION, Low-density lipoprotein receptor-related protein 2
Authors:Wolf, C.A, Dancea, F, Shi, M, Bade-Noskova, V, Rueterjans, H, Kerjaschki, D, Luecke, C.
Deposit date:2006-08-14
Release date:2007-02-13
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin.
J.Biomol.Nmr, 37, 2007
8HN1
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BU of 8hn1 by Molmil
Cryo-EM structure of AdTx1-alpha1AAR-Nb6
Descriptor: Alpha-1A adrenergic receptor, Nb6, Toxin AdTx1
Authors:Liu, X, Shi, M.
Deposit date:2022-12-06
Release date:2023-12-20
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Cryo-EM structure of AdTx1-alpha1AAR-Nb6
To Be Published
7Y8M
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BU of 7y8m by Molmil
Structure of ScIRED-R2-V3 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
Descriptor: 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, reductase
Authors:Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T.
Deposit date:2022-06-24
Release date:2023-06-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Engineered Imine Reductase for Larotrectinib Intermediate Manufacture
Acs Catalysis, 12, 2022
7Y8O
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BU of 7y8o by Molmil
Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
Descriptor: 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SciR
Authors:Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T.
Deposit date:2022-06-24
Release date:2023-03-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
to be published
4FUL
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BU of 4ful by Molmil
PI3 Kinase Gamma bound to a pyrmidine inhibitor
Descriptor: 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Gopalsamy, A, Bennett, E.M, Shi, M, Zhang, W.G, Bard, J, Yu, K.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
7Y8L
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BU of 7y8l by Molmil
Structure of ScIRED-R2-V3 from Streptomyces clavuligerus in complex with 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
Descriptor: 5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T.
Deposit date:2022-06-24
Release date:2023-06-28
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Engineered Imine Reductase for Larotrectinib Intermediate Manufacture
Acs Catalysis, 12, 2022
7Y8K
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BU of 7y8k by Molmil
Structure of ScIRED wild-type from Streptomyces clavuligerus
Descriptor: Beta-hydroxyacid dehydrogenase, 3-hydroxyisobutyrate dehydrogenase
Authors:Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T.
Deposit date:2022-06-24
Release date:2023-03-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Engineered Imine Reductase for Larotrectinib Intermediate Manufacture
Acs Catalysis, 12, 2022
7Y8N
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BU of 7y8n by Molmil
Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
Descriptor: 5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole, Beta-hydroxyacid dehydrogenase, 3-hydroxyisobutyrate dehydrogenase, ...
Authors:Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T.
Deposit date:2022-06-24
Release date:2023-05-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Engineered Imine Reductase for Larotrectinib Intermediate Manufacture
Acs Catalysis, 12, 2022
3RJR
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BU of 3rjr by Molmil
Crystal Structure of pro-TGF beta 1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Transforming growth factor beta-1
Authors:Zhu, J.H, Shi, M.L, Springer, T.A.
Deposit date:2011-04-15
Release date:2011-06-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Latent TGF-Beta structure and activation
Nature, 474, 2011
7MXA
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BU of 7mxa by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06855800
Descriptor: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.713 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MX7
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BU of 7mx7 by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06939999
Descriptor: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXC
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BU of 7mxc by Molmil
PRMT5:MEP50 complexed with adenosine
Descriptor: ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXN
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BU of 7mxn by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999
Descriptor: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXG
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BU of 7mxg by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800
Descriptor: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.395 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
5UGC
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BU of 5ugc by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-01-08
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UG8
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BU of 5ug8 by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Descriptor: Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ...
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017

 

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