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7ER2
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BU of 7er2 by Molmil
Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40
Descriptor: 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor
Authors:Zhu, S.J, Yun, C.H.
Deposit date:2021-05-05
Release date:2022-04-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.662 Å)
Cite:Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR T790M/C797S Mutants.
Acs Med.Chem.Lett., 13, 2022
6YWK
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BU of 6ywk by Molmil
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ...
Authors:Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC)
Deposit date:2020-04-29
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
7A5S
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BU of 7a5s by Molmil
Complex of SARS-CoV-2 spike and CR3022 Fab (Homogeneous Refinement)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CR3022 Fab Heavy Chain, CR3022 Fab Light Chain, ...
Authors:Wrobel, A.G, Benton, D.J, Rosenthal, P.B, Gamblin, S.J.
Deposit date:2020-08-21
Release date:2020-09-16
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Antibody-mediated disruption of the SARS-CoV-2 spike glycoprotein.
Nat Commun, 11, 2020
6ZAA
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BU of 6zaa by Molmil
PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide
Descriptor: 4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P.
Deposit date:2020-06-05
Release date:2020-07-15
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Acs Med.Chem.Lett., 11, 2020
7A5R
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BU of 7a5r by Molmil
Complex of SARS-CoV-2 spike and CR3022 Fab (Non-Uniform Refinement)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CR3022 Fab Heavy Chain, CR3022 Fab Light Chain, ...
Authors:Wrobel, A.G, Benton, D.J, Rosenthal, P.B, Gamblin, S.J.
Deposit date:2020-08-21
Release date:2020-09-16
Last modified:2020-11-04
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Antibody-mediated disruption of the SARS-CoV-2 spike glycoprotein.
Nat Commun, 11, 2020
6TE6
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BU of 6te6 by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 3).
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-11
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6YWL
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BU of 6ywl by Molmil
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ...
Authors:Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC)
Deposit date:2020-04-29
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
6ZAC
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BU of 6zac by Molmil
PI3K Delta in complex with [(dimethylamino)methyldihydrobenzoxazin2methoxypyridinyl]methanesulfonamide
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
Authors:Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P.
Deposit date:2020-06-05
Release date:2020-07-01
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Acs Med.Chem.Lett., 11, 2020
6Z8P
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BU of 6z8p by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK973
Descriptor: (2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ...
Authors:Chung, C.
Deposit date:2020-06-02
Release date:2020-10-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family.
Acs Med.Chem.Lett., 11, 2020
6YWM
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BU of 6ywm by Molmil
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ...
Authors:Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC)
Deposit date:2020-04-29
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
6ZAD
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BU of 6zad by Molmil
PI3K Delta in complex with methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Authors:Convery, M.A, Hardy, C.J, Spencer, J.A, Rowland, P.
Deposit date:2020-06-05
Release date:2020-07-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Acs Med.Chem.Lett., 11, 2020
5G3N
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BU of 5g3n by Molmil
Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor.
Descriptor: 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ...
Authors:Sandmark, J, Bodin, C, Hallberg, K.
Deposit date:2016-04-29
Release date:2016-09-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
5G3M
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BU of 5g3m by Molmil
Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor.
Descriptor: 4-BENZYLBENZAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Sandmark, J, Bodin, C, Hallberg, K.
Deposit date:2016-04-29
Release date:2016-09-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
1QL7
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BU of 1ql7 by Molmil
FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN
Descriptor: CALCIUM ION, SULFATE ION, TRYPSIN, ...
Authors:Stubbs, M.T.
Deposit date:1999-08-24
Release date:2000-08-25
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Ph-Dependent Binding Modes Observed in Trypsin Crystals: Lessons for the Structure-Based Drug Design
Chembiochem, 3, 2002
6EPU
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BU of 6epu by Molmil
The ATAD2 bromodomain in complex with compound 2
Descriptor: (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION
Authors:Sledz, P, Caflisch, A.
Deposit date:2017-10-12
Release date:2018-10-31
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
6B0Z
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BU of 6b0z by Molmil
IDH1 R132H mutant in complex with IDH305
Descriptor: (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Xie, X, Kulathila, R.
Deposit date:2017-09-15
Release date:2017-11-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.334 Å)
Cite:Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
ACS Med Chem Lett, 8, 2017
6B2P
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BU of 6b2p by Molmil
Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis
Descriptor: 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknB
Authors:Zuccola, H.J.
Deposit date:2017-09-20
Release date:2018-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
ACS Med Chem Lett, 8, 2017
5JNX
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BU of 5jnx by Molmil
The 6.6 A cryo-EM structure of the full-length human NPC1 in complex with the cleaved glycoprotein of Ebola virus
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein, ...
Authors:Gong, X, Qian, H.W, Zhou, X.H, Wu, J.P, Wan, T, Shi, Y, Gao, F, Zhou, Q, Yan, N.
Deposit date:2016-05-01
Release date:2016-06-15
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (6.56 Å)
Cite:Structural Insights into the Niemann-Pick C1 (NPC1)-Mediated Cholesterol Transfer and Ebola Infection
Cell, 165, 2016
6R3V
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BU of 6r3v by Molmil
Crystal Structure of RhoA-GDP-Pi in Complex with RhoGAP
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Jin, Y.
Deposit date:2019-03-21
Release date:2019-05-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A GAP-GTPase-GDP-PiIntermediate Crystal Structure Analyzed by DFT Shows GTP Hydrolysis Involves Serial Proton Transfers.
Chemistry, 25, 2019
5TQG
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BU of 5tqg by Molmil
Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Descriptor: (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
Authors:Wei, A.
Deposit date:2016-10-24
Release date:2017-02-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
ACS Med Chem Lett, 8, 2017
5GS4
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BU of 5gs4 by Molmil
Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist
Descriptor: ARG-IAS-ILE-LEU-DNP-ARG-LEU-LEU-GLN, ESTRADIOL, Estrogen receptor, ...
Authors:Xie, M, Wang, T, Li, Z.-G.
Deposit date:2016-08-13
Release date:2017-08-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of Inhibition of ER alpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides
J. Med. Chem., 60, 2017
6P38
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BU of 6p38 by Molmil
Crystal Structure Analysis of TAF1 Bromodomain
Descriptor: 4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide, Transcription initiation factor TFIID subunit 1
Authors:Seo, H.-S, Dhe-Paganon, S.
Deposit date:2019-05-23
Release date:2020-05-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Dual Inhibition of TAF1 and BET Bromodomains from the BI-2536 Kinase Inhibitor Scaffold.
Acs Med.Chem.Lett., 10, 2019
5TQF
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BU of 5tqf by Molmil
Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Descriptor: (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ...
Authors:Wei, A.
Deposit date:2016-10-24
Release date:2017-02-01
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
ACS Med Chem Lett, 8, 2017
7JTP
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BU of 7jtp by Molmil
Crystal structure of Protac MS67 in complex with the WD repeat-containing protein 5 and pVHL:ElonginC:ElonginB
Descriptor: Elongin-B, Elongin-C, GLYCEROL, ...
Authors:Kottur, J, Jain, R, Aggarwal, A.K.
Deposit date:2020-08-18
Release date:2021-10-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:A selective WDR5 degrader inhibits acute myeloid leukemia in patient-derived mouse models.
Sci Transl Med, 13, 2021
7PEQ
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BU of 7peq by Molmil
Model of the outer rings of the human nuclear pore complex
Descriptor: Nuclear pore complex protein Nup107, Nuclear pore complex protein Nup133, Nuclear pore complex protein Nup160, ...
Authors:Schuller, A.P, Wojtynek, M, Mankus, D, Tatli, M, Kronenberg-Tenga, R, Regmi, S.G, Dasso, M, Weis, K, Medalia, O, Schwartz, T.U.
Deposit date:2021-08-11
Release date:2021-10-20
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (35 Å)
Cite:The cellular environment shapes the nuclear pore complex architecture.
Nature, 598, 2021

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數據於2024-10-30公開中

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