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6XNK
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BU of 6xnk by Molmil
Crystal structure of dimeric K72A human cytochrome c alkaline conformer
Descriptor: Cytochrome c, HEME C
Authors:Lei, H, Bowler, B.E.
Deposit date:2020-07-03
Release date:2021-07-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Alkaline State of the Domain-Swapped Dimer of Human Cytochrome c : A Conformational Switch for Apoptotic Peroxidase Activity.
J.Am.Chem.Soc., 2022
4PT5
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BU of 4pt5 by Molmil
Crystal structure of PLpro from Middle East Respiratory Syndrome (MERS) coronavirus
Descriptor: Papain-like protease, ZINC ION
Authors:Lei, H, Santarsiero, B.D, Lee, H, Johnson, M.E.
Deposit date:2014-03-10
Release date:2014-05-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Crystal structure of PLpro from Middle East Respiratory Syndrome (MERS) coronavirus
To be Published
6DUJ
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BU of 6duj by Molmil
Crystal structure of A51V variant of Human Cytochrome c
Descriptor: Cytochrome c, HEME C
Authors:Lei, H, Bowler, B.E.
Deposit date:2018-06-20
Release date:2019-06-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.82202721 Å)
Cite:Naturally Occurring A51V Variant of Human CytochromecDestabilizes the Native State and Enhances Peroxidase Activity.
J.Phys.Chem.B, 123, 2019
4RNA
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BU of 4rna by Molmil
Crystal structure of PLpro from Middle East Respiratory Syndrome (MERS) coronavirus
Descriptor: PHOSPHATE ION, ZINC ION, papain-like protease
Authors:Lei, H, Santarsiero, B.D, Lee, H, Johnson, M.E.
Deposit date:2014-10-23
Release date:2015-03-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.794 Å)
Cite:Inhibitor Recognition Specificity of MERS-CoV Papain-like Protease May Differ from That of SARS-CoV.
Acs Chem.Biol., 10, 2015
4YIW
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BU of 4yiw by Molmil
DIHYDROOROTASE FROM BACILLUS ANTHRACIS WITH SUBSTRATE BOUND
Descriptor: Dihydroorotase, N-CARBAMOYL-L-ASPARTATE, ZINC ION
Authors:Lei, H, Santarsiero, B.D, Rice, A.J, Lee, H, Johnson, M.E.
Deposit date:2015-03-02
Release date:2016-08-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).
Bioorg.Med.Chem., 24, 2016
7MRI
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BU of 7mri by Molmil
Crystal structure of N63T yeast iso-1-cytochrome c
Descriptor: Cytochrome c isoform 1, HEME C
Authors:Lei, H, Bowler, B.E, Evenson, G.E.
Deposit date:2021-05-07
Release date:2022-05-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Effect on intrinsic peroxidase activity of substituting coevolved residues from Omega-loop C of human cytochrome c into yeast iso-1-cytochrome c.
J.Inorg.Biochem., 232, 2022
5TY3
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BU of 5ty3 by Molmil
Crystal structure of K72A variant of Human Cytochrome c
Descriptor: Cytochrome c, HEME C, SULFATE ION
Authors:Mou, T.C, Nold, S.M, Lei, H, Sprang, S.R, Bowler, B.E.
Deposit date:2016-11-18
Release date:2017-09-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Effect of a K72A Mutation on the Structure, Stability, Dynamics, and Peroxidase Activity of Human Cytochrome c.
Biochemistry, 56, 2017
3ETA
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BU of 3eta by Molmil
Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor
Descriptor: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea, insulin receptor, kinase domain
Authors:Patnaik, S, Stevens, K, Gerding, R, Deanda, F, Shotwell, B, Tang, J, Hamajima, T, Nakamura, H, Leesnitzer, A, Hassell, A, Shewchuk, L, Kumar, R, Lei, H, Chamberlain, S.
Deposit date:2008-10-07
Release date:2009-05-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
8ENU
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BU of 8enu by Molmil
Structure of the C3bB proconvertase in complex with lufaxin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C3 beta chain, Complement C3b alpha' chain, ...
Authors:Andersen, J.F, Lei, H.
Deposit date:2022-09-30
Release date:2023-08-09
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (3.22 Å)
Cite:A bispecific inhibitor of complement and coagulation blocks activation in complementopathy models via a novel mechanism.
Blood, 141, 2023
8EOK
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BU of 8eok by Molmil
Structure of the C3bB proconvertase in complex with lufaxin and factor Xa
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Activated factor Xa heavy chain, Complement C3 beta chain, ...
Authors:Andersen, J.F, Lei, H.
Deposit date:2022-10-03
Release date:2023-08-30
Method:ELECTRON MICROSCOPY (3.53 Å)
Cite:A bispecific inhibitor of complement and coagulation blocks activation in complementopathy models via a novel mechanism.
Blood, 141, 2023
3H98
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BU of 3h98 by Molmil
Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative
Descriptor: GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
Authors:Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L.
Deposit date:2009-04-30
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
3EKN
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BU of 3ekn by Molmil
Insulin receptor kinase complexed with an inhibitor
Descriptor: 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Insulin receptor
Authors:Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L.
Deposit date:2008-09-19
Release date:2008-12-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
3EKK
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BU of 3ekk by Molmil
Insulin receptor kinase complexed with an inhibitor
Descriptor: 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide, Insulin receptor
Authors:Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Sabbatini, P, Shewchuk, L.
Deposit date:2008-09-19
Release date:2008-12-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3ELJ
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BU of 3elj by Molmil
Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor.
Descriptor: 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Mitogen-activated protein kinase 8
Authors:Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L, Vicentini, G, Mosley, J.
Deposit date:2008-09-22
Release date:2008-12-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
7KGV
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BU of 7kgv by Molmil
Crystal structure of sodium-coupled neutral amino acid transporter SLC38A9 in the N-terminal plugged form
Descriptor: Monoclonal antibody Fab heavy chain, Monoclonal antibody Fab light chain, Sodium-coupled neutral amino acid transporter 9
Authors:Lei, H, Mu, X, Hattne, J, Gonen, T.
Deposit date:2020-10-19
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:A conformational change in the N terminus of SLC38A9 signals mTORC1 activation.
Structure, 29, 2021
7LCC
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BU of 7lcc by Molmil
Helitron transposase bound to LTS
Descriptor: Helraiser K1068Q, LTS, ZINC ION
Authors:Kosek, D, Dyda, F.
Deposit date:2021-01-10
Release date:2021-08-25
Last modified:2021-11-03
Method:ELECTRON MICROSCOPY (3.66 Å)
Cite:The large bat Helitron DNA transposase forms a compact monomeric assembly that buries and protects its covalently bound 5'-transposon end.
Mol.Cell, 81, 2021
7SUS
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BU of 7sus by Molmil
Crystal structure of Apelin receptor in complex with small molecule
Descriptor: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apelin receptor, ...
Authors:Xu, F, Yue, Y, Liu, L.E, Han, G.W, Hanson, M.
Deposit date:2021-11-18
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural insight into apelin receptor-G protein stoichiometry.
Nat.Struct.Mol.Biol., 29, 2022
2G94
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BU of 2g94 by Molmil
Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.
Descriptor: Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
Authors:Hong, L, Ghosh, A, Tang, J.
Deposit date:2006-03-05
Release date:2006-04-25
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
J.Am.Chem.Soc., 128, 2006
4PH4
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BU of 4ph4 by Molmil
The crystal structure of Human VPS34 in complex with PIK-III
Descriptor: 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2014-05-04
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
4LI7
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BU of 4li7 by Molmil
TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
Descriptor: 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ...
Authors:Kirby, C.A, Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI6
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BU of 4li6 by Molmil
TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
Descriptor: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide, SULFATE ION, Tankyrase-1, ...
Authors:Kirby, C.A, Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI8
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BU of 4li8 by Molmil
TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
Descriptor: 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, SULFATE ION, Tankyrase-1, ...
Authors:Kirby, C.A, Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.521 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
8DER
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BU of 8der by Molmil
Cryo-EM local refinement of antibody SKV16 in complex with VEEV alphavirus spike glycoprotein
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SKV16 Fab Heavy Chain, ...
Authors:Casner, R.G, Verardi, R, Roederer, M, Shapiro, L.
Deposit date:2022-06-21
Release date:2023-06-28
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
8DEQ
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BU of 8deq by Molmil
Cryo-EM local refinement of antibody SKV09 in complex with VEEV alphavirus spike glycoprotein
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, SKV09 Fab Heavy Chain, SKV09 Fab Light Chain, ...
Authors:Casner, R.G, Verardi, R, Roederer, M, Shapiro, L.
Deposit date:2022-06-21
Release date:2023-06-28
Method:ELECTRON MICROSCOPY (6 Å)
Cite:Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
8DED
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BU of 8ded by Molmil
Cryo-EM Structure of Western Equine Encephalitis Virus VLP in complex with SKW19 fab
Descriptor: SKW19 Fab heavy chain, SKW19 Fab light chain, Spike glycoprotein E1, ...
Authors:Pletnev, S, Tsybovsky, Y, Verardi, R, Roedeger, M, Kwong, P.
Deposit date:2022-06-20
Release date:2023-07-05
Last modified:2024-01-17
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023

 

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