Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
6P8Y
DownloadVisualize
BU of 6p8y by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Descriptor: 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Mohr, C.
Deposit date:2019-06-08
Release date:2019-08-28
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
6P8X
DownloadVisualize
BU of 6p8x by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Descriptor: 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ...
Authors:Mohr, C.
Deposit date:2019-06-08
Release date:2019-08-28
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
2HOB
DownloadVisualize
BU of 2hob by Molmil
Crystal structure of SARS-CoV main protease with authentic N and C-termini in complex with a Michael acceptor N3
Descriptor: N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, Replicase polyprotein 1ab
Authors:Xue, X, Yang, H, Shen, W, Zhao, Q, Li, J, Rao, Z.
Deposit date:2006-07-14
Release date:2007-04-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Production of authentic SARS-CoV M(pro) with enhanced activity: application as a novel tag-cleavage endopeptidase for protein overproduction
J.Mol.Biol., 366, 2007
8H3L
DownloadVisualize
BU of 8h3l by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Authors:Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
Deposit date:2022-10-08
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H3K
DownloadVisualize
BU of 8h3k by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir
Descriptor: 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ...
Authors:Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
Deposit date:2022-10-08
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H3G
DownloadVisualize
BU of 8h3g by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL
Authors:Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
Deposit date:2022-10-08
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H5F
DownloadVisualize
BU of 8h5f by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L167F Mutant in Complex with Inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-13
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H4Y
DownloadVisualize
BU of 8h4y by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) F140L Mutant in Complex with Inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-11
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H6N
DownloadVisualize
BU of 8h6n by Molmil
Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (T21I) in complex with protease inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-18
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H7K
DownloadVisualize
BU of 8h7k by Molmil
SARS-CoV-2 Mpro Double Mutant (H41A and T21I) in complex with nsp4/5 peptidyl substrate
Descriptor: 3C-like proteinase nsp5, nsp4/5 peptidyl substrate
Authors:Lin, M, Liu, X.
Deposit date:2022-10-20
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H5P
DownloadVisualize
BU of 8h5p by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-13
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H6I
DownloadVisualize
BU of 8h6i by Molmil
The crystal structure of SARS-CoV-2 3C-like protease Double Mutant (L50F and E166V) in complex with a traditional Chinese Medicine Inhibitors
Descriptor: (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-17
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H7W
DownloadVisualize
BU of 8h7w by Molmil
Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with protease inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-21
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H51
DownloadVisualize
BU of 8h51 by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-11
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H57
DownloadVisualize
BU of 8h57 by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) A193P Mutant in Complex with Inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-12
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8H82
DownloadVisualize
BU of 8h82 by Molmil
Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (E166V) in complex with protease inhibitor Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Lin, M, Liu, X.
Deposit date:2022-10-21
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
8HBK
DownloadVisualize
BU of 8hbk by Molmil
The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Authors:Lin, M.
Deposit date:2022-10-29
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
6DUM
DownloadVisualize
BU of 6dum by Molmil
ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ...
Authors:Buchman, C.D, Hurley, T.D.
Deposit date:2018-06-21
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.
J.Med.Chem., 61, 2018
7L05
DownloadVisualize
BU of 7l05 by Molmil
Complex of novel maytansinoid M24 bound to T2R-TTL (two tubulin alpha/beta heterodimers, RB3 stathmin-like domain, and tubulin tyrosine ligase)
Descriptor: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name), 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Franklin, M.C.
Deposit date:2020-12-11
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:A Biparatopic Antibody-Drug Conjugate to Treat MET-Expressing Cancers, Including Those that Are Unresponsive to MET Pathway Blockade.
Mol.Cancer Ther., 20, 2021
6KZ5
DownloadVisualize
BU of 6kz5 by Molmil
Crystal Structure Analysis of the Csn-B-bounded NUR77 Ligand binding Domain
Descriptor: Nuclear receptor subfamily 4 group A member 1, ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
Authors:Hong, W, Chen, H, Wu, Q, Lin, T.
Deposit date:2019-09-23
Release date:2020-10-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (4.45 Å)
Cite:Blocking PPAR gamma interaction facilitates Nur77 interdiction of fatty acid uptake and suppresses breast cancer progression.
Proc.Natl.Acad.Sci.USA, 117, 2020
8W1N
DownloadVisualize
BU of 8w1n by Molmil
Structure of transthyretin pathogenic mutation A120S
Descriptor: Transthyretin
Authors:Ferguson, J.A, Stanfield, R.L, Wright, P.E.
Deposit date:2024-02-16
Release date:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The mispacked F87 sidechain drives aggregation-promoting conformational fluctuations in transthyretin
To Be Published
3S2A
DownloadVisualize
BU of 3s2a by Molmil
Crystal structure of PI3K-gamma in complex with a quinoline inhibitor
Descriptor: N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2011-05-16
Release date:2011-06-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives.
J.Med.Chem., 54, 2011
6LN1
DownloadVisualize
BU of 6ln1 by Molmil
A natural inhibitor of DYRK1A for treatment of diabetes mellitus
Descriptor: 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C.
Deposit date:2019-12-28
Release date:2021-10-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
7D7L
DownloadVisualize
BU of 7d7l by Molmil
The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155
Descriptor: 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione, CAFFEINE, GLYCEROL, ...
Authors:Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H.
Deposit date:2020-10-04
Release date:2021-04-21
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.
Protein Cell, 12, 2021
7D7K
DownloadVisualize
BU of 7d7k by Molmil
The crystal structure of SARS-CoV-2 papain-like protease in apo form
Descriptor: 1,2-ETHANEDIOL, CAFFEINE, Non-structural protein 3, ...
Authors:Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H.
Deposit date:2020-10-04
Release date:2021-04-21
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.
Protein Cell, 12, 2021

219869

PDB entries from 2024-05-15

PDB statisticsPDBj update infoContact PDBjnumon