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5LBM
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BU of 5lbm by Molmil
The asymmetric tetrameric structure of the formaldehyde sensing transcriptional repressor FrmR from Escherichia coli
Descriptor: FORMYL GROUP, Transcriptional repressor FrmR
Authors:Bisson, C, Baker, P.J, Green, J, Chivers, P.T.
Deposit date:2016-06-16
Release date:2016-12-21
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The mechanism of a formaldehyde-sensing transcriptional regulator.
Sci Rep, 6, 2016
7HVP
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BU of 7hvp by Molmil
X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR
Descriptor: HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365)
Authors:Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A.
Deposit date:1990-09-13
Release date:1993-07-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.
Proc.Natl.Acad.Sci.USA, 87, 1990
1CSZ
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BU of 1csz by Molmil
SYK TYROSINE KINASE C-TERMINAL SH2 DOMAIN COMPLEXED WITH A PHOSPHOPEPTIDEFROM THE GAMMA CHAIN OF THE HIGH AFFINITY IMMUNOGLOBIN G RECEPTOR, NMR
Descriptor: ACETYL-THR-PTR-GLU-THR-LEU-NH2, SYK PROTEIN TYROSINE KINASE
Authors:Narula, S.S, Yuan, R.W, Adams, S.E, Green, O.M, Green, J, Phillips, T.B, Zydowsky, L.D, Botfield, M.C, Hatada, M.H, Laird, E.R, Zoller, M.J, Karas, J.L, Dalgarno, D.C.
Deposit date:1995-10-03
Release date:1996-11-08
Last modified:2012-02-22
Method:SOLUTION NMR
Cite:Solution structure of the C-terminal SH2 domain of the human tyrosine kinase Syk complexed with a phosphotyrosine pentapeptide.
Structure, 3, 1995
1CSY
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BU of 1csy by Molmil
SYK TYROSINE KINASE C-TERMINAL SH2 DOMAIN COMPLEXED WITH A PHOSPHOPEPTIDEFROM THE GAMMA CHAIN OF THE HIGH AFFINITY IMMUNOGLOBIN G RECEPTOR, NMR
Descriptor: ACETYL-THR-PTR-GLU-THR-LEU-NH2, SYK PROTEIN TYROSINE KINASE
Authors:Narula, S.S, Yuan, R.W, Adams, S.E, Green, O.M, Green, J, Phillips, T.B, Zydowsky, L.D, Botfield, M.C, Hatada, M.H, Laird, E.R, Zoller, M.J, Karas, J.L, Dalgarno, D.C.
Deposit date:1995-10-03
Release date:1996-11-08
Last modified:2012-02-22
Method:SOLUTION NMR
Cite:Solution structure of the C-terminal SH2 domain of the human tyrosine kinase Syk complexed with a phosphotyrosine pentapeptide.
Structure, 3, 1995
1ZUJ
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BU of 1zuj by Molmil
The crystal structure of the Lactococcus lactis MG1363 DpsA protein
Descriptor: hypothetical protein Llacc01001955
Authors:Stillman, T.J, Upadhyay, M, Norte, V.A, Sedelnikova, S.E, Carradus, M, Tzokov, S, Bullough, P.A, Shearman, C.A, Gasson, M.J, Williams, C.H, Artymiuk, P.J, Green, J.
Deposit date:2005-05-31
Release date:2005-08-30
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The crystal structures of Lactococcus lactis MG1363 Dps proteins reveal the presence of an N-terminal helix that is required for DNA binding.
Mol.Microbiol., 57, 2005
1ZS3
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BU of 1zs3 by Molmil
The crystal structure of the Lactococcus lactis MG1363 DpsB protein
Descriptor: Lactococcus lactis MG1363 DpsA
Authors:Stillman, T.J, Upadhyay, M, Norte, V.A, Sedelnikova, S.E, Carradus, M, Tzokov, S, Bullough, P.A, Shearman, C.A, Gasson, M.J, Williams, C.H, Artymiuk, P.J, Green, J.
Deposit date:2005-05-23
Release date:2005-08-30
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The crystal structures of Lactococcus lactis MG1363 Dps proteins reveal the presence of an N-terminal helix that is required for DNA binding.
Mol.Microbiol., 57, 2005
5OAY
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BU of 5oay by Molmil
M. tuberculosis [4Fe-4S] protein WhiB1 is a four-helix bundle that forms a NO-sensitive complex with sigmaA and regulates the major virulence factor ESX-1
Descriptor: IRON/SULFUR CLUSTER, Transcriptional regulator WhiB1
Authors:Williamson, M.P, Green, J, Hounslow, A.M.
Deposit date:2017-06-25
Release date:2018-01-03
Last modified:2018-01-10
Method:SOLUTION NMR
Cite:Structure of a Wbl protein and implications for NO sensing by M. tuberculosis.
Nat Commun, 8, 2017
2OQ1
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BU of 2oq1 by Molmil
Tandem SH2 domains of ZAP-70 with 19-mer zeta1 peptide
Descriptor: LEAD (II) ION, T-cell surface glycoprotein CD3 zeta chain, Tyrosine-protein kinase ZAP-70
Authors:Hatada, M.H, Laird, E.R, Green, J, Morgenstern, J, Ram, M.K.
Deposit date:2007-01-30
Release date:2007-03-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular basis for the interaction of ZAP-70 with the T-cell receptor
Nature, 377, 1995
2OT5
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BU of 2ot5 by Molmil
Crystal structure of the HIV gp41 core with the enfuvirtide resistance mutation N43D
Descriptor: HIV-1 gp41 glycoprotein
Authors:Bai, X, Seedorff, J.E, Green, J, Dwyer, J.J.
Deposit date:2007-02-07
Release date:2008-06-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Impact of the enfuvirtide resistance mutation N43D and the associated baseline polymorphism E137K on peptide sensitivity and six-helix bundle structure.
Biochemistry, 47, 2008
1QOY
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BU of 1qoy by Molmil
E.coli Hemolysin E (HlyE, ClyA, SheA)
Descriptor: HEMOLYSIN E, SULFATE ION
Authors:Wallace, A.J, Stillman, T.J, Atkins, A, Jamieson, S.J, Bullough, P.A, Green, J, Artymiuk, P.J.
Deposit date:1999-11-25
Release date:2000-01-23
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:E. Coli Hemolysin E (Hlye, Clya, Shea): X-Ray Crystal Structure of the Toxin and Observation of Membrane Pores by Electron Microscopy
Cell(Cambridge,Mass.), 100, 2000
1L5J
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BU of 1l5j by Molmil
CRYSTAL STRUCTURE OF E. COLI ACONITASE B.
Descriptor: ACONITATE ION, Aconitate hydratase 2, FE3-S4 CLUSTER
Authors:Williams, C.H, Stillman, T.J, Barynin, V.V, Sedelnikova, S.E, Tang, Y, Green, J, Guest, J.R, Artymiuk, P.J.
Deposit date:2002-03-07
Release date:2002-06-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:E. coli aconitase B structure reveals a HEAT-like domain with implications for protein-protein recognition.
Nat.Struct.Biol., 9, 2002
4YVE
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BU of 4yve by Molmil
ROCK 1 bound to methoxyphenyl thiazole inhibitor
Descriptor: 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2015-03-19
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
4YVC
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BU of 4yvc by Molmil
ROCK 1 bound to thiazole inhibitor
Descriptor: 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2015-03-19
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
5BML
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BU of 5bml by Molmil
ROCK 1 bound to a pyridine thiazole inhibitor
Descriptor: N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2015-05-22
Release date:2015-06-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
7RCU
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BU of 7rcu by Molmil
Synthetic Max homodimer mimic in complex with DNA
Descriptor: 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 2-(2,5-dioxopyrrolidin-1-yl)acetamide, ACETAMIDE, ...
Authors:Speltz, T, Qiao, Z, Shangguan, S, Fanning, S, Greene, J, Moellering, R.
Deposit date:2021-07-08
Release date:2022-09-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Targeting MYC with modular synthetic transcriptional repressors derived from bHLH DNA-binding domains.
Nat.Biotechnol., 41, 2023
5UZK
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BU of 5uzk by Molmil
Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor
Descriptor: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Jacobs, M.D, Brown, K.
Deposit date:2017-02-26
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
5UZJ
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BU of 5uzj by Molmil
Crystal Structure of ROCK1 bound to an aminopyridine inhibitor
Descriptor: N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2017-02-26
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
5HVU
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BU of 5hvu by Molmil
Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor
Descriptor: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.J.
Deposit date:2016-01-28
Release date:2017-02-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups.
Bioorg. Med. Chem. Lett., 2018
3I60
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BU of 3i60 by Molmil
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
Descriptor: 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3I5Z
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BU of 3i5z by Molmil
Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3I4B
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BU of 3i4b by Molmil
Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor
Descriptor: Glycogen synthase kinase-3 beta, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
Authors:Ter Haar, E.
Deposit date:2009-07-01
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
5KKT
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BU of 5kkt by Molmil
ROCK 1 bound to azaindole thiazole piperazine inhibitor
Descriptor: 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2016-06-22
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
5KKS
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BU of 5kks by Molmil
ROCK 1 bound to azaindole thiazole inhibitor
Descriptor: 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2016-06-22
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
3G9N
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BU of 3g9n by Molmil
JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-phenylindolin-2-one
Descriptor: (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime, Mitogen-activated protein kinase 10
Authors:Jacobs, M.D.
Deposit date:2009-02-13
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3G9L
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BU of 3g9l by Molmil
JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-styrylindolin-2-one
Descriptor: (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime, Mitogen-activated protein kinase 10
Authors:Jacobs, M.D.
Deposit date:2009-02-13
Release date:2009-04-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009

 

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