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4F65
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BU of 4f65 by Molmil
Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 8
Descriptor: 1,2-ETHANEDIOL, 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ...
Authors:Norman, R.A, Breed, J, Ogg, D.
Deposit date:2012-05-14
Release date:2012-06-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
4F63
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BU of 4f63 by Molmil
Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1
Descriptor: 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1
Authors:Norman, R.A, Breed, J, Ogg, D.
Deposit date:2012-05-14
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
4F64
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Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6
Descriptor: 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ...
Authors:Norman, R.A, Breed, J, Ogg, D.
Deposit date:2012-05-14
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
5ZHG
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BU of 5zhg by Molmil
Human group C rotavirus VP8*s recognize type A histo-blood group antigens as ligands
Descriptor: Outer capsid protein VP8*
Authors:Sun, X, Duan, Z.
Deposit date:2018-03-13
Release date:2018-04-11
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Human Group C Rotavirus VP8*s Recognize Type A Histo-Blood Group Antigens as Ligands.
J. Virol., 92, 2018
8PF9
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BU of 8pf9 by Molmil
Galectin-3C in complex with a triazolesulfane derivative
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ...
Authors:Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T.
Deposit date:2023-06-15
Release date:2023-11-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds.
J.Med.Chem., 66, 2023
8PBF
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BU of 8pbf by Molmil
Galectin-3C in complex with a triazolesulfane derivative
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, THIOCYANATE ION
Authors:Kumar, R, Mahanti, M.
Deposit date:2023-06-09
Release date:2023-11-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds.
J.Med.Chem., 66, 2023
8PFF
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BU of 8pff by Molmil
Galectin-3C in complex with a triazolesulfone derivative
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ...
Authors:Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T.
Deposit date:2023-06-15
Release date:2023-11-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds.
J.Med.Chem., 66, 2023
7NSB
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BU of 7nsb by Molmil
Supramolecular assembly module of yeast Chelator-GID SR4 E3 ubiquitin ligase
Descriptor: Glucose-induced degradation protein 7, Glucose-induced degradation protein 8, Vacuolar import and degradation protein 30
Authors:Chrustowicz, J, Sherpa, D, Prabu, J.R, Schulman, B.A.
Deposit date:2021-03-05
Release date:2021-05-05
Last modified:2025-07-09
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:GID E3 ligase supramolecular chelate assembly configures multipronged ubiquitin targeting of an oligomeric metabolic enzyme.
Mol.Cell, 81, 2021
1MVC
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BU of 1mvc by Molmil
Crystal structure of the human RXR alpha ligand binding domain bound to the synthetic agonist compound BMS 649 and a coactivator peptide
Descriptor: 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor
Authors:Egea, P.F, Mitschler, A, Moras, D.
Deposit date:2002-09-24
Release date:2002-10-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Recognition of Agonist Ligands by RXRs
MOL.ENDOCRINOL., 16, 2002
5M3A
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BU of 5m3a by Molmil
Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2
Descriptor: 1,2-ETHANEDIOL, 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4
Authors:Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L.
Deposit date:2016-10-14
Release date:2017-09-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
1NQ7
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BU of 1nq7 by Molmil
Characterization of ligands for the orphan nuclear receptor RORbeta
Descriptor: 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID, NUCLEAR RECEPTOR ROR-BETA, STEROID RECEPTOR COACTIVATOR-1
Authors:Stehlin-Gaon, C, Willmann, D, Sanglier, S, Van Dorsselaer, A, Renaud, J.-P, Moras, D, Schuele, R.
Deposit date:2003-01-21
Release date:2003-09-23
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:All-trans retinoic acid is a ligand for the orphan nuclear receptor RORbeta
Nat.Struct.Biol., 10, 2003
6VOE
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BU of 6voe by Molmil
HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand
Descriptor: (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2020-01-30
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
8F3C
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BU of 8f3c by Molmil
Cryo-EM consensus structure of Escherichia coli que-PEC (paused elongation complex) RNA Polymerase minus preQ1 ligand
Descriptor: DNA (38-MER), DNA (39-MER), DNA-directed RNA polymerase subunit alpha, ...
Authors:Porta, J.C, Chauvier, A, Deb, I, Ellinger, E, Frank, A.T, Meze, K, Ohi, M.D, Walter, N.G.
Deposit date:2022-11-09
Release date:2023-06-21
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural basis for control of bacterial RNA polymerase pausing by a riboswitch and its ligand.
Nat.Struct.Mol.Biol., 30, 2023
1MV9
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BU of 1mv9 by Molmil
Crystal Structure of the human RXR alpha ligand binding domain bound to the eicosanoid DHA (Docosa Hexaenoic Acid) and a coactivator peptide
Descriptor: DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor
Authors:Egea, P.F, Mitschler, A, Moras, D.
Deposit date:2002-09-24
Release date:2002-10-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Recognition of Agonist Ligands by RXRs
MOL.ENDOCRINOL., 16, 2002
2OH9
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BU of 2oh9 by Molmil
Myoglobin cavity mutant V68W
Descriptor: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Phillips Jr, G.N, Li, T, Brucker, E.A, Soman, J, Olson, J.S.
Deposit date:2007-01-09
Release date:2007-01-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ligand pathways in myoglobin: A review of trp cavity mutations.
Iubmb Life, 59, 2007
6CZD
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BU of 6czd by Molmil
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION
Authors:Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W.
Deposit date:2018-04-09
Release date:2018-10-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase.
Acta Crystallogr D Struct Biol, 74, 2018
1U88
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BU of 1u88 by Molmil
Crystal Structure Of The 26 Kda Glutathione S-Transferase Y7F mutant From Schistosoma Japonicum Complexed With S-Octyl Glutathione
Descriptor: Glutathione S-transferase 26 kDa, L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE
Authors:Smith, A.W, Camara-Artigas, A.
Deposit date:2004-08-05
Release date:2005-02-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Crystallographic and Thermodynamic Analysis of the Binding of S-Octylglutathione to the Tyr 7 to Phe Mutant of Glutathione S-Transferase from Schistosoma japonicum(,)
Biochemistry, 44, 2005
1U87
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BU of 1u87 by Molmil
Crystal Structure Of The 26 Kda Glutathione S-Transferase Y7F mutant From Schistosoma Japonicum Complexed With Glutathione
Descriptor: GLUTATHIONE, Glutathione S-Transferase 26 kDa
Authors:Smith, A.W, Camara-Artigas, A.
Deposit date:2004-08-05
Release date:2005-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Crystallographic and Thermodynamic Analysis of the Binding of S-Octylglutathione to the Tyr 7 to Phe Mutant of Glutathione S-Transferase from Schistosoma japonicum(,)
Biochemistry, 44, 2005
8BTT
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BU of 8btt by Molmil
Structure of human RTCB
Descriptor: MANGANESE (II) ION, RNA-splicing ligase RtcB homolog
Authors:Kopp, J, Gerber, J.L, Peschek, J.
Deposit date:2022-11-30
Release date:2023-12-13
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and mechanistic insights into activation of the human RNA ligase RTCB by Archease.
Nat Commun, 15, 2024
6KB0
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BU of 6kb0 by Molmil
X-ray structure of human PPARalpha ligand binding domain-5,8,11,14-eicosatetraynoic acid (ETYA) co-crystals obtained by soaking
Descriptor: GLYCEROL, Peroxisome proliferator-activated receptor alpha, icosa-5,8,11,14-tetraynoic acid
Authors:Kamata, S, Suda, K, Saito, K, Oyama, T, Ishii, I.
Deposit date:2019-06-24
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6KB2
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BU of 6kb2 by Molmil
X-ray structure of human PPARalpha ligand binding domain-Wy14643 co-crystals obtained by soaking
Descriptor: 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Suda, K, Saito, K, Oyama, T, Ishii, I.
Deposit date:2019-06-24
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6KB9
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BU of 6kb9 by Molmil
X-ray structure of human PPARalpha ligand binding domain-pemafibrate co-crystals obtained by cross-seeding
Descriptor: (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I.
Deposit date:2019-06-24
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6KB1
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BU of 6kb1 by Molmil
X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by soaking
Descriptor: 2-tetradecylsulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Suda, K, Saito, K, Oyama, T, Ishii, I.
Deposit date:2019-06-24
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6KAZ
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BU of 6kaz by Molmil
X-ray structure of human PPARalpha ligand binding domain-pemafibrate co-crystals obtained by soaking
Descriptor: (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Suda, K, Saito, K, Oyama, T, Ishii, I.
Deposit date:2019-06-24
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6KB5
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BU of 6kb5 by Molmil
X-ray structure of human PPARalpha ligand binding domain-5,8,11,14-eicosatetraynoic Acid (ETYA) co-crystals obtained by delipidation and cross-seeding
Descriptor: GLYCEROL, Peroxisome proliferator-activated receptor alpha, icosa-5,8,11,14-tetraynoic acid
Authors:Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I.
Deposit date:2019-06-24
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020

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