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3J0A
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BU of 3j0a by Molmil
Homology model of human Toll-like receptor 5 fitted into an electron microscopy single particle reconstruction
Descriptor: Toll-like receptor 5, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Modis, Y, Zhou, K, Kanai, R, Lee, P, Wang, H.W.
Deposit date:2011-06-02
Release date:2011-12-28
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (26 Å)
Cite:Toll-like receptor 5 forms asymmetric dimers in the absence of flagellin.
J.Struct.Biol., 177, 2012
5W5Q
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BU of 5w5q by Molmil
MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide)
Descriptor: (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase kinase 4
Authors:Harris, S.F, Wu, P.
Deposit date:2017-06-15
Release date:2018-06-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
8EG6
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BU of 8eg6 by Molmil
huCaspase-6 in complex with inhibitor 2a
Descriptor: (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R.
Deposit date:2022-09-11
Release date:2023-05-10
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
8EG5
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BU of 8eg5 by Molmil
huCaspase-6 in complex with inhibitor 3a
Descriptor: (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ...
Authors:Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R.
Deposit date:2022-09-11
Release date:2023-05-10
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
6G4Z
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BU of 6g4z by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f
Descriptor: 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14
Authors:Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6G4Y
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BU of 6g4y by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a
Descriptor: 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Hole, A.J, Hymowitz, S.G, McEwan, P.A.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6MYN
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BU of 6myn by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7
Descriptor: (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Harris, S.F, Smith, M, Barker, J.
Deposit date:2018-11-01
Release date:2019-08-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.744 Å)
Cite:Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
6UZ8
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BU of 6uz8 by Molmil
Cryo-EM structure of human TRPC6 in complex with agonist AM-0883
Descriptor: (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone, 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium, CHOLESTEROL HEMISUCCINATE, ...
Authors:Bai, Y, Yu, X, Huang, X, Chen, H.
Deposit date:2019-11-14
Release date:2020-03-18
Method:ELECTRON MICROSCOPY (2.84 Å)
Cite:Structural basis for pharmacological modulation of the TRPC6 channel.
Elife, 9, 2020
6UZA
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BU of 6uza by Molmil
Cryo-EM structure of human TRPC6 in complex with antagonist AM-1473
Descriptor: 2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium, 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile, CHOLESTEROL HEMISUCCINATE, ...
Authors:Bai, Y, Yu, X, Huang, X, Chen, H.
Deposit date:2019-11-14
Release date:2020-03-18
Method:ELECTRON MICROSCOPY (3.08 Å)
Cite:Structural basis for pharmacological modulation of the TRPC6 channel.
Elife, 9, 2020
6P0Y
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BU of 6p0y by Molmil
Cryptosporidium parvum pyruvate kinase in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Schormann, N, Chattopadhyay, D.
Deposit date:2019-05-17
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:An overview of structure, function, and regulation of pyruvate kinases.
Protein Sci., 28, 2019
4Z69
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BU of 4z69 by Molmil
Human serum albumin complexed with palmitic acid and diclofenac
Descriptor: 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, PALMITIC ACID, PENTADECANOIC ACID, ...
Authors:Zhang, Y, Yang, F.
Deposit date:2015-04-04
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.187 Å)
Cite:Structural basis of non-steroidal anti-inflammatory drug diclofenac binding to human serum albumin.
Chem.Biol.Drug Des., 86, 2015
4Z6G
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BU of 4z6g by Molmil
Structure of NT domain
Descriptor: Microtubule-actin cross-linking factor 1, isoforms 1/2/3/5, PHOSPHATE ION
Authors:Yang, F, Zhang, Y.
Deposit date:2015-04-05
Release date:2016-04-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.654 Å)
Cite:In vivo epidermal migration requires focal adhesion targeting of ACF7.
Nat Commun, 7, 2016
4G3K
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BU of 4g3k by Molmil
Crystal structure of a. aeolicus nlh1 gaf domain in an inactive state
Descriptor: Transcriptional regulator nlh1
Authors:Wemmer, D.E, Batchelor, J.D, Wang, A, Lee, P, Doucleff, M.
Deposit date:2012-07-14
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
4G3W
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BU of 4g3w by Molmil
Crystal structure of a. aeolicus nlh1 gaf domain in an inactive state
Descriptor: Transcriptional regulator nlh1
Authors:Batchelor, J.D, Wang, A, Lee, P, Doucleff, M, Wemmer, D.E.
Deposit date:2012-07-15
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
4G3V
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BU of 4g3v by Molmil
Crystal structure of A. Aeolicus nlh2 gaf domain in an inactive state
Descriptor: CHLORIDE ION, Transcriptional regulator nlh2
Authors:Batchelor, J.D, Lee, P, Wang, A, Doucleff, M, Wemmer, D.E.
Deposit date:2012-07-15
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
6C2Y
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BU of 6c2y by Molmil
Human GRK2 in complex with Gbetagamma subunits and CCG257142
Descriptor: (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Bouley, R, Tesmer, J.J.G.
Deposit date:2018-01-09
Release date:2018-04-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Utilizing a structure-based docking approach to develop potent G protein-coupled receptor kinase (GRK) 2 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
5NMI
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BU of 5nmi by Molmil
Cytochrome bc1 bound to the inhibitor MJM170
Descriptor: (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, ARG-ASN-TRP-VAL-PRO-THR-ALA-GLN-LEU-TRP-GLY-ALA-VAL-GLY-ALA-VAL-GLY-LEU-VAL-SER-ALA-THR, ...
Authors:Capper, N.J, Antonyuk, S.V, Hasnain, S.S.
Deposit date:2017-04-05
Release date:2017-06-14
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections.
Sci Rep, 6, 2016

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