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8EL1
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BU of 8el1 by Molmil
Structure of MBP-Mcl-1 in complex with ABBV-467
Descriptor: (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Judge, R.A, Judd, A.S, Souers, A.J.
Deposit date:2022-09-22
Release date:2023-10-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Selective MCL-1 inhibitor ABBV-467 is efficacious in tumor models but is associated with cardiac troponin increases in patients.
Commun Med (Lond), 3, 2023
1F5J
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BU of 1f5j by Molmil
CRYSTAL STRUCTURE OF XYNB, A HIGHLY THERMOSTABLE BETA-1,4-XYLANASE FROM DICTYOGLOMUS THERMOPHILUM RT46B.1, AT 1.8 A RESOLUTION
Descriptor: BETA-1,4-XYLANASE, SULFATE ION
Authors:McCarthy, A.A, Baker, E.N.
Deposit date:2000-07-26
Release date:2000-11-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of XynB, a highly thermostable beta-1,4-xylanase from Dictyoglomus thermophilum Rt46B.1, at 1.8 A resolution.
Acta Crystallogr.,Sect.D, 56, 2000
5HA1
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BU of 5ha1 by Molmil
Crystal structure of human cellular retinol binding protein 1 in complex with retinylamine
Descriptor: (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine, Retinol-binding protein 1
Authors:Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S.
Deposit date:2015-12-29
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
7TT8
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BU of 7tt8 by Molmil
Human LRH-1 LBD bound to agonist 6N-10CA and fragment of Tif2 coactivator
Descriptor: 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name), Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2
Authors:Cato, M.L, Ortlund, E.A.
Deposit date:2022-01-31
Release date:2022-05-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Differential Modulation of Nuclear Receptor LRH-1 through Targeting Buried and Surface Regions of the Binding Pocket.
J.Med.Chem., 65, 2022
5B25
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BU of 5b25 by Molmil
Crystal structure of human PDE1B with inhibitor 3
Descriptor: (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, GLYCEROL, ...
Authors:Ida, K, Lane, W, Snell, G, Sogabe, S.
Deposit date:2016-01-07
Release date:2016-02-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases
J.Med.Chem., 59, 2016
7XK5
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BU of 7xk5 by Molmil
Cryo-EM structure of Na+-pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae, state 3
Descriptor: 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ...
Authors:Kishikawa, J, Ishikawa, M, Masuya, T, Murai, M, Barquera, B, Miyoshi, H.
Deposit date:2022-04-19
Release date:2022-07-20
Last modified:2022-08-10
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structures of Na + -pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae.
Nat Commun, 13, 2022
8CQL
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pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M.
Deposit date:2023-03-06
Release date:2023-09-27
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
8CQK
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BU of 8cqk by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M.
Deposit date:2023-03-06
Release date:2023-09-27
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
8CQE
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BU of 8cqe by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M.
Deposit date:2023-03-06
Release date:2023-09-27
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
5N0F
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BU of 5n0f by Molmil
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG
Descriptor: Alpha-1,6-mannanase, [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside
Authors:Jin, Y, Williams, S, Davies, G.
Deposit date:2017-02-02
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.
Chem. Commun. (Camb.), 53, 2017
8JM8
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BU of 8jm8 by Molmil
Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile
Descriptor: (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile, (R)-mandelonitrile lyase, 1,2-ETHANEDIOL, ...
Authors:Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H.
Deposit date:2023-06-04
Release date:2024-06-05
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile
To Be Published
5JTS
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BU of 5jts by Molmil
Structure of a beta-1,4-mannanase, SsGH134.
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Jin, Y, Petricevic, M, Goddard-Borger, E.D, Williams, S.J, Davies, G.J.
Deposit date:2016-05-09
Release date:2016-11-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:A beta-Mannanase with a Lysozyme-like Fold and a Novel Molecular Catalytic Mechanism.
ACS Cent Sci, 2, 2016
8JNZ
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BU of 8jnz by Molmil
Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor
Descriptor: 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide, Poly [ADP-ribose] polymerase 1, processed C-terminus, ...
Authors:Wang, X.Y, Wang, C.Y, Zhou, J, Xu, B.L.
Deposit date:2023-06-06
Release date:2024-06-12
Last modified:2025-05-14
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Employing a Highly Potent Fluorescence Probe to Discover a PARP-1/2 Binder and the Complex Structures Analysis.
Chemmedchem, 2025
7QRS
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BU of 7qrs by Molmil
Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1
Descriptor: ACETATE ION, GLYCEROL, Protein Tax-1, ...
Authors:Javorsky, A, Soares da Costa, T.P, Mackie, E.R, Humbert, P.O, Kvansakul, M.
Deposit date:2022-01-12
Release date:2022-09-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1 PBM.
Febs J., 290, 2023
6QO2
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BU of 6qo2 by Molmil
Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 1 (1H-Indole-5-carboxamide)
Descriptor: 1~{H}-indole-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase
Authors:Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L.
Deposit date:2019-02-12
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
7R2J
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BU of 7r2j by Molmil
Human Cyclophilin D in complex with N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
Descriptor: DIMETHYL SULFOXIDE, N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide, Peptidyl-prolyl cis-trans isomerase F, ...
Authors:Silva, D.O, Graedler, U, Bandeiras, T.M.
Deposit date:2022-02-04
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Human Cyclophilin D in complex with N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
To Be Published
7CTC
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BU of 7ctc by Molmil
FECH - inhibitor complex 1
Descriptor: 2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, FE2/S2 (INORGANIC) CLUSTER, Ferrochelatase, ...
Authors:Lee, S.J, Park, J.
Deposit date:2020-08-18
Release date:2021-08-18
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:FECH - inhibitor complex 1
to be published
7ZJT
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BU of 7zjt by Molmil
Crystal structure of HsaD from Mycobacterium tuberculosis at 1.96 A resolution
Descriptor: 1,2-ETHANEDIOL, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, CHLORIDE ION
Authors:Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G.
Deposit date:2022-04-11
Release date:2022-09-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
3JR1
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BU of 3jr1 by Molmil
Crystal structure of Putative fructosamine-3-kinase (YP_719053.1) from HAEMOPHILUS SOMNUS 129PT at 2.32 A resolution
Descriptor: 1,2-ETHANEDIOL, Putative fructosamine-3-kinase, UNKNOWN LIGAND
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2009-09-08
Release date:2009-09-15
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Crystal structure of Putative fructosamine-3-kinase (YP_719053.1) from HAEMOPHILUS SOMNUS 129PT at 2.32 A resolution
To be published
6RGF
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BU of 6rgf by Molmil
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor
Descriptor: CITRIC ACID, NAD kinase 1, [(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
Authors:Gelin, M, Labesse, G.
Deposit date:2019-04-16
Release date:2020-05-13
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor
To Be Published
5ISE
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BU of 5ise by Molmil
Crystal structure of mouse CARM1 in complex with inhibitor SA0649
Descriptor: 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ...
Authors:Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J.
Deposit date:2016-03-15
Release date:2017-03-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of mouse CARM1 in complex with SAH at 1.8 Angstroms resolution
To Be Published
6BTN
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BU of 6btn by Molmil
BMP1 complexed with a reverse hydroxymate - compound 1
Descriptor: (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
5NVV
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BU of 5nvv by Molmil
pVHL:EloB:EloC in complex with (2S,4R)-4-hydroxy-1-((S)-2-(2-hydroxyacetamido)-3,3-dimethylbutanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3)
Descriptor: (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A.
Deposit date:2017-05-04
Release date:2017-09-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
5NX7
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BU of 5nx7 by Molmil
Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 2-fluorogeranyl diphosphate
Descriptor: (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, 2-ethyl-2-(hydroxymethyl)propane-1,3-diol, ...
Authors:Karuppiah, V, Leys, D, Scrutton, N.S.
Deposit date:2017-05-09
Release date:2017-09-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.
ACS Catal, 7, 2017
5K0I
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mpges1 bound to an inhibitor
Descriptor: 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol, GLUTATHIONE, Prostaglandin E synthase, ...
Authors:Luz, J.G, Kuklish, S.L.
Deposit date:2016-05-17
Release date:2016-09-14
Last modified:2025-04-02
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016

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