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8VEW
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BU of 8vew by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 24
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide, CHLORIDE ION, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
8VEO
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Crystal structure of PRMT5:MEP50 in complex with MTA
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DI(HYDROXYETHYL)ETHER, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
8VEX
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BU of 8vex by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 28
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
8VET
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BU of 8vet by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 1
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
2QGC
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BU of 2qgc by Molmil
Human transthyretin (TTR) complexed with 2-(3,5-Dimethyl-4-hydroxyphenyl)benzoxazole
Descriptor: 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL, Transthyretin
Authors:Connelly, S, Wilson, I.A.
Deposit date:2007-06-28
Release date:2008-02-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors.
J.Med.Chem., 51, 2008
2QE2
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BU of 2qe2 by Molmil
Structure of HCV NS5B Bound to an Anthranilic Acid Inhibitor
Descriptor: 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID, RNA-directed RNA polymerase
Authors:Chopra, R, Svenson, K, Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
2QLQ
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BU of 2qlq by Molmil
Crystal structure of SRC kinase domain with covalent inhibitor RL3
Descriptor: (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D.
Deposit date:2007-07-13
Release date:2008-03-11
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008
2QP6
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BU of 2qp6 by Molmil
The crystal structure of the complex of hcaII with a bioreductive antitumor derivative
Descriptor: 2-chloro-5-nitrobenzenesulfonamide, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2007-07-23
Release date:2008-06-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Carbonic Anhydrase Inhibitors: Bioreductive Nitro-Containing Sulfonamides with Selectivity for Targeting the Tumor Associated Isoforms IX and XII.
J.Med.Chem., 51, 2008
2QVE
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BU of 2qve by Molmil
Crystal Structure of SgTAM bound to mechanism based inhibitor
Descriptor: (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid, Tyrosine Aminomutase
Authors:Christianson, C.V, Montavon, T.J, Bruner, S.D.
Deposit date:2007-08-08
Release date:2008-07-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and characterization of mechanism-based inhibitors for the tyrosine aminomutase SgTAM
Bioorg.Med.Chem.Lett., 18, 2008
2QCI
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BU of 2qci by Molmil
HIV-1 Protease mutant D30N with potent Antiviral inhibitor GRL-98065
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2007-06-19
Release date:2008-04-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2QD8
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BU of 2qd8 by Molmil
HIV-1 Protease Mutant I84V with potent Antiviral inhibitor GRL-98065
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2007-06-20
Release date:2008-04-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2QTB
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BU of 2qtb by Molmil
Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor
Descriptor: (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Scapin, G.
Deposit date:2007-08-01
Release date:2007-11-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
2QU6
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BU of 2qu6 by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a benzoxazole inhibitor
Descriptor: 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide, SULFATE ION, Vascular endothelial growth factor receptor 2
Authors:Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H.
Deposit date:2007-08-03
Release date:2007-09-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
2QD6
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BU of 2qd6 by Molmil
HIV-1 Protease Mutant I50V with potent Antiviral inhibitor GRL-98065
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2007-06-20
Release date:2008-04-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2QI8
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BU of 2qi8 by Molmil
Crystal structure of drug resistant SRC kinase domain
Descriptor: GLYCEROL, Proto-oncogene tyrosine-protein kinase Src
Authors:Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D.
Deposit date:2007-07-03
Release date:2008-03-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008
2QKY
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BU of 2qky by Molmil
complex structure of dipeptidyl peptidase IV and a oxadiazolyl ketone
Descriptor: 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol, Dipeptidyl peptidase 4 (EC 3.4.14.5) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) (Dipeptidyl peptidase 4 soluble form) (Dipeptidyl peptidase IV soluble form)
Authors:Kim, K.-H, Hong, S.Y, Koo, K.D, Lee, C.-S, Kim, G.T, Han, H.O.
Deposit date:2007-07-12
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Synthesis, SAR, and X-ray structure of novel potent DPPIV inhibitors: oxadiazolyl ketones.
Bioorg.Med.Chem.Lett., 17, 2007
2QMD
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BU of 2qmd by Molmil
Structure of BACE Bound to SCH722924
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Authors:Strickland, C.O, Iserloh, U.
Deposit date:2007-07-16
Release date:2008-03-11
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2QN2
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BU of 2qn2 by Molmil
Glycogen Phosphorylase b in complex with Maslinic Acid
Descriptor: Glycogen phosphorylase, muscle form, maslinic acid
Authors:Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G.
Deposit date:2007-07-17
Release date:2008-06-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.698 Å)
Cite:Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
2QD7
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BU of 2qd7 by Molmil
HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
Deposit date:2007-06-20
Release date:2008-04-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2QJR
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BU of 2qjr by Molmil
dipepdyl peptidase IV in complex with inhibitor PZF
Descriptor: (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Shenping, L.
Deposit date:2007-07-09
Release date:2008-07-29
Last modified:2022-04-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:(3R,4S)-4-(2,4,5-Trifluorophenyl)-pyrrolidin-3-ylamine inhibitors of dipeptidyl peptidase IV: synthesis, in vitro, in vivo, and X-ray crystallographic characterization.
Bioorg.Med.Chem.Lett., 17, 2007
2QU5
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BU of 2qu5 by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a benzimidazole inhibitor
Descriptor: 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide, Vascular endothelial growth factor receptor 2
Authors:Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H.
Deposit date:2007-08-03
Release date:2007-09-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
2QQ7
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BU of 2qq7 by Molmil
Crystal structure of drug resistant SRC kinase domain with irreversible inhibitor
Descriptor: (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide, Proto-oncogene tyrosine-protein kinase Src
Authors:Michalczyk, A, Rode, H.B, Gruetter, C, Rauh, D.
Deposit date:2007-07-26
Release date:2008-03-11
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008
2QHN
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BU of 2qhn by Molmil
Crystal Structure of Chek1 in Complex with Inhibitor 1a
Descriptor: 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE, Serine/threonine-protein kinase Chk1
Authors:Yan, Y, Munshi, S.
Deposit date:2007-07-02
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QK8
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BU of 2qk8 by Molmil
Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate reductase
Descriptor: Dihydrofolate reductase, METHOTREXATE
Authors:Bennett, B.C, Xu, H, Simmerman, R.F, Lee, R.E, Dealwis, C.G.
Deposit date:2007-07-10
Release date:2007-08-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate reductase.
J.Med.Chem., 50, 2007
2QMG
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BU of 2qmg by Molmil
Structure of BACE Bound to SCH745966
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
Authors:Strickland, C.O, Iserloh, U.
Deposit date:2007-07-16
Release date:2008-03-18
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008

221051

数据于2024-06-12公开中

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