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4M34
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BU of 4m34 by Molmil
Crystal structure of gated-pore mutant D138H of second DNA-Binding protein under starvation from Mycobacterium smegmatis
Descriptor: CHLORIDE ION, FE (II) ION, MAGNESIUM ION, ...
Authors:Williams, S.M, Chandran, A.V, Vijayabaskar, M.S, Roy, S, Balaram, H, Vishveshwara, S, Vijayan, M, Chatterji, D.
Deposit date:2013-08-06
Release date:2014-03-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:A histidine aspartate ionic lock gates the iron passage in miniferritins from Mycobacterium smegmatis
J.Biol.Chem., 289, 2014
3MDF
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BU of 3mdf by Molmil
Crystal structure of the RRM domain of Cyclophilin 33
Descriptor: Peptidyl-prolyl cis-trans isomerase E
Authors:Hom, R.A, Chang, P.Y, Roy, S, Mussleman, C.A, Glass, K.C, Seleznevia, A.I, Gozani, O, Ismagilov, R.F, Cleary, M.L, Kutateladze, T.G.
Deposit date:2010-03-30
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Molecular mechanism of MLL PHD3 and RNA recognition by the Cyp33 RRM domain.
J.Mol.Biol., 400, 2010
2Z2I
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BU of 2z2i by Molmil
Crystal structure of Peptidyl-tRNA hydrolase from Mycobacterium tuberculosis
Descriptor: Peptidyl-tRNA hydrolase
Authors:Selvaraj, M, Roy, S, Singh, N.S, Sangeetha, R, Varshney, U, Vijayan, M.
Deposit date:2007-05-22
Release date:2007-07-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structural Plasticity and Enzyme Action: Crystal Structures of Mycobacterium tuberculosis Peptidyl-tRNA Hydrolase
J.Mol.Biol., 372, 2007
2Z2K
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BU of 2z2k by Molmil
Crystal structure of Peptidyl-tRNA hydrolase from Mycobacterium tuberculosis
Descriptor: CHLORIDE ION, Peptidyl-tRNA hydrolase
Authors:Selvaraj, M, Roy, S, Singh, N.S, Sangeetha, R, Varshney, U, Vijayan, M.
Deposit date:2007-05-22
Release date:2007-07-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Plasticity and Enzyme Action: Crystal Structures of Mycobacterium tuberculosis Peptidyl-tRNA Hydrolase
J.Mol.Biol., 372, 2007
2Z2J
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BU of 2z2j by Molmil
Crystal structure of Peptidyl-tRNA hydrolase from Mycobacterium tuberculosis
Descriptor: Peptidyl-tRNA hydrolase
Authors:Selvaraj, M, Roy, S, Singh, N.S, Sangeetha, R, Varshney, U, Vijayan, M.
Deposit date:2007-05-22
Release date:2007-07-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural Plasticity and Enzyme Action: Crystal Structures of Mycobacterium tuberculosis Peptidyl-tRNA Hydrolase
J.Mol.Biol., 372, 2007
5XZC
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BU of 5xzc by Molmil
Cryo-EM structure of p300-p53 protein complex
Descriptor: Cellular tumor antigen p53, Histone acetyltransferase p300
Authors:Ghosh, R, Roy, S, Sengupta, J.
Deposit date:2017-07-12
Release date:2019-01-23
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (10.7 Å)
Cite:Tumor suppressor p53-mediated structural reorganization of the transcriptional coactivator p300.
Biochemistry, 2019
6A6Y
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BU of 6a6y by Molmil
Crystal Structure of Asf1 from Plasmodium falciparum
Descriptor: 1,2-ETHANEDIOL, Histone chaperone ASF1, putative, ...
Authors:Srivastava, D.K, Roy, S.
Deposit date:2018-06-29
Release date:2018-07-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.491 Å)
Cite:Structural and Functional characterization of As1 from Plasmodium falciparum
To Be Published
8EC3
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BU of 8ec3 by Molmil
The crystal structure of the complement inhibitory domain of Borrelia hermsii FbpC.
Descriptor: Fibronectin-binding protein, MAGNESIUM ION
Authors:Booth, C.E, Garcia, B.L.
Deposit date:2022-09-01
Release date:2023-06-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Conformational dynamics of complement protease C1r inhibitor proteins from Lyme disease- and relapsing fever-causing spirochetes.
J.Biol.Chem., 299, 2023
4WS6
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BU of 4ws6 by Molmil
Crystal structure of Mycobacterium tuberculosis uracil-DNA glycosylase in complex with 5-aminouracil, Form I
Descriptor: 1,2-ETHANEDIOL, 5-AMINO-1H-PYRIMIDINE-2,4-DIONE, CHLORIDE ION, ...
Authors:Arif, S.M, Geethanandan, K, Mishra, P, Surolia, A, Varshney, U, Vijayan, M.
Deposit date:2014-10-25
Release date:2015-07-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structural plasticity in Mycobacterium tuberculosis uracil-DNA glycosylase (MtUng) and its functional implications.
Acta Crystallogr.,Sect.D, 71, 2015
4NCG
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BU of 4ncg by Molmil
Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses
Descriptor: 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Yan, Y.
Deposit date:2013-10-24
Release date:2014-02-12
Last modified:2022-10-12
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses.
Bioorg.Med.Chem.Lett., 24, 2014
4S1G
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BU of 4s1g by Molmil
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide, Renin
Authors:Orth, P.
Deposit date:2015-01-13
Release date:2015-02-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
8TYP
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BU of 8typ by Molmil
Complement Protease C1s Inhibited by 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
Descriptor: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide, Complement C1s subcomponent, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Geisbrecht, B.V.
Deposit date:2023-08-25
Release date:2023-11-29
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Inhibition of the C1s Protease and the Classical Complement Pathway by 6-(4-Phenylpiperazin-1-yl)Pyridine-3-Carboximidamide and Chemical Analogs.
J Immunol., 212, 2024
4EWQ
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BU of 4ewq by Molmil
Human p38 alpha MAPK in complex with a pyridazine based inhibitor
Descriptor: 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, ...
Authors:Grum-Tokars, V, Minasov, G, Roy, S, Schavocky, J, Winsor, J, Watterson, D.M, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2012-04-27
Release date:2012-06-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
7RA5
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BU of 7ra5 by Molmil
CDK2 IN COMPLEX WITH COMPOUND 4
Descriptor: 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine, Cyclin-dependent kinase 2
Authors:Marineau, J.J, Malojcic, G.
Deposit date:2021-06-30
Release date:2021-11-03
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7.
J.Med.Chem., 65, 2022
7E4W
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BU of 7e4w by Molmil
Human Transcriptional Co-activator PC4 (C-terminal Domain) in space group P1211
Descriptor: Activated RNA polymerase II transcriptional coactivator p15
Authors:Dev, A, Pandey, B, Basu, G.
Deposit date:2021-02-15
Release date:2021-09-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Insights on the disruption of the complex between human positive coactivator 4 and p53 by small molecules.
Biochem.Biophys.Res.Commun., 578, 2021
1RE1
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BU of 1re1 by Molmil
CRYSTAL STRUCTURE OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR
Descriptor: (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-06
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis
J.Med.Chem., 47, 2004
1RHM
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BU of 1rhm by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR
Descriptor: 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID, CASP-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
1RHK
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BU of 1rhk by Molmil
Crystal structure of the complex of caspase-3 with a phenyl-propyl-ketone inhibitor
Descriptor: Caspase-3, acetyl-asp-glu-val-fpr
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
1RHR
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BU of 1rhr by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CINNAMIC ACID METHYL ESTER INHIBITOR
Descriptor: (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
1RHJ
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BU of 1rhj by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR
Descriptor: 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
1RHQ
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BU of 1rhq by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A BROMOMETHOXYPHENYL INHIBITOR
Descriptor: 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
1RHU
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BU of 1rhu by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A 5,6,7 TRICYCLIC PEPTIDOMIMETIC INHIBITOR
Descriptor: (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID, Caspase-3
Authors:Becker, J.W, Rotonda, J, Soisson, S.M.
Deposit date:2003-11-14
Release date:2004-05-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
J.Med.Chem., 47, 2004
7VQI
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BU of 7vqi by Molmil
Solution NMR structure of Pseudomonas aeruginosa Lipopolysaccharide (LPS) Bicelle bound VR18 Antimicrobial Peptide
Descriptor: VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY-LYS-ASN-LYS-SER-ARG (VR18)
Authors:Mohid, S.A, Bhunia, A.
Deposit date:2021-10-20
Release date:2022-01-12
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:A rationally designed synthetic antimicrobial peptide against Pseudomonas-associated corneal keratitis: Structure-function correlation.
Biophys.Chem., 286, 2022
7VQH
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BU of 7vqh by Molmil
Solution NMR structure of Escherichia coli Total Lipid Extract Bicelle bound VR18 Antimicrobial Peptide
Descriptor: VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY-LYS-ASN-LYS-SER-ARG (VR18)
Authors:Mohid, S.A, Bhunia, A.
Deposit date:2021-10-20
Release date:2022-01-12
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:A rationally designed synthetic antimicrobial peptide against Pseudomonas-associated corneal keratitis: Structure-function correlation.
Biophys.Chem., 286, 2022
4XX4
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BU of 4xx4 by Molmil
Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium
Descriptor: (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
Authors:Orth, P.
Deposit date:2015-01-29
Release date:2015-02-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Bioorg. Med. Chem. Lett., 25, 2015

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