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6FVG
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BU of 6fvg by Molmil
The Structure of CK2alpha with CCh507 bound
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate
Authors:Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M.
Deposit date:2018-03-02
Release date:2019-06-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Sci Rep, 9, 2019
6FVF
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The Structure of CK2alpha with CCh503 bound
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate
Authors:Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M.
Deposit date:2018-03-02
Release date:2019-06-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Sci Rep, 9, 2019
3RZE
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BU of 3rze by Molmil
Structure of the human histamine H1 receptor in complex with doxepin
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine, (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine, ...
Authors:Shimamura, T, Han, G.W, Shiroishi, M, Weyand, S, Tsujimoto, H, Winter, G, Katritch, V, Abagyan, R, Cherezov, V, Liu, W, Kobayashi, T, Stevens, R, Iwata, S, GPCR Network (GPCR)
Deposit date:2011-05-11
Release date:2011-06-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure of the human histamine H1 receptor complex with doxepin.
Nature, 475, 2011
5T1A
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BU of 5t1a by Molmil
Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one, (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one, ...
Authors:Zheng, Y, Qin, L, Ortiz Zacarias, N.V, de Vries, H, Han, G.W, Gustavsson, M, Dabros, M, Zhao, C, Cherney, R.J, Carter, P, Stamos, D, Abagyan, R, Cherezov, V, Stevens, R.C, IJzerman, A.P, Heitman, L.H, Tebben, A, Kufareva, I, Handel, T.M.
Deposit date:2016-08-18
Release date:2016-12-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.806 Å)
Cite:Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists.
Nature, 540, 2016
4RWS
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BU of 4rws by Molmil
Crystal structure of CXCR4 and viral chemokine antagonist vMIP-II complex (PSI Community Target)
Descriptor: C-X-C chemokine receptor type 4/Endolysin chimeric protein, Viral macrophage inflammatory protein 2
Authors:Qin, L, Kufareva, I, Holden, L, Wang, C, Zheng, Y, Wu, H, Fenalti, G, Han, G.W, Cherezov, V, Abagyan, R, Stevens, R.C, Handel, T.M, GPCR Network (GPCR)
Deposit date:2014-12-05
Release date:2015-02-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural biology. Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine.
Science, 347, 2015
6AY6
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BU of 6ay6 by Molmil
Naegleria fowleri CYP51-voriconazole complex
Descriptor: CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
Deposit date:2017-09-07
Release date:2017-11-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
6AYB
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Naegleria fowleri CYP51-ketoconazole complex
Descriptor: 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ...
Authors:Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
Deposit date:2017-09-08
Release date:2017-11-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
6AYC
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Naegleria fowleri CYP51-itraconazole complex
Descriptor: 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51
Authors:Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
Deposit date:2017-09-08
Release date:2017-11-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
6AY4
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BU of 6ay4 by Molmil
Naegleria fowleri CYP51-fluconazole complex
Descriptor: 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ...
Authors:Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M.
Deposit date:2017-09-07
Release date:2017-11-22
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
2EVS
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BU of 2evs by Molmil
Crystal structure of human Glycolipid Transfer Protein complexed with n-hexyl-beta-D-glucoside
Descriptor: DECANE, Glycolipid transfer protein, HEXANE, ...
Authors:Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J.
Deposit date:2005-10-31
Release date:2006-11-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure.
Plos Biol., 4, 2006
2EUK
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BU of 2euk by Molmil
Crystal Structure of Human Glycolipid Transfer Protein complexed with 24:1 Galactosylceramide
Descriptor: (15E)-TETRACOS-15-ENOIC ACID, Glycolipid transfer protein, N-OCTANE, ...
Authors:Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J.
Deposit date:2005-10-28
Release date:2006-11-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure.
Plos Biol., 4, 2006
2EVD
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BU of 2evd by Molmil
Crystal structure of human Glycolipid Transfer Protein complexed with 12:0 Lactosylceramide
Descriptor: DECANE, Glycolipid transfer protein, LAURIC ACID, ...
Authors:Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J.
Deposit date:2005-10-31
Release date:2006-11-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure.
Plos Biol., 4, 2006
2EVL
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BU of 2evl by Molmil
Crystal structure of human Glycolipid Transfer Protein complexed with 18:2 Galactosylceramide
Descriptor: Glycolipid transfer protein, LINOLEIC ACID, N-OCTANE, ...
Authors:Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J.
Deposit date:2005-10-31
Release date:2006-11-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure.
Plos Biol., 4, 2006
2EUM
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BU of 2eum by Molmil
Crystal structure of human Glycolipid Transfer Protein complexed with 8:0 Lactosylceramide
Descriptor: DECANE, Glycolipid transfer protein, N-OCTANE, ...
Authors:Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J.
Deposit date:2005-10-28
Release date:2006-11-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure.
Plos Biol., 4, 2006
3NYA
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BU of 3nya by Molmil
Crystal structure of the human beta2 adrenergic receptor in complex with the neutral antagonist alprenolol
Descriptor: (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, Beta-2 adrenergic receptor, Lysozyme, ...
Authors:Brown, M.A, Wacker, D, Fenalti, G, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, GPCR Network (GPCR)
Deposit date:2010-07-14
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
3NY8
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Crystal structure of the human beta2 adrenergic receptor in complex with the inverse agonist ICI 118,551
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol, Beta-2 adrenergic receptor, ...
Authors:Wacker, D, Fenalti, G, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR)
Deposit date:2010-07-14
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
3NY9
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Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Beta-2 adrenergic receptor, Lysozyme, ...
Authors:Fenalti, G, Wacker, D, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR)
Deposit date:2010-07-14
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
1ML1
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BU of 1ml1 by Molmil
PROTEIN ENGINEERING WITH MONOMERIC TRIOSEPHOSPHATE ISOMERASE: THE MODELLING AND STRUCTURE VERIFICATION OF A SEVEN RESIDUE LOOP
Descriptor: 2-PHOSPHOGLYCOLIC ACID, TRIOSEPHOSPHATE ISOMERASE
Authors:Thanki, N, Zeelen, J.P, Mathieu, M, Jaenicke, R, Abagyan, R.A, Wierenga, R, Schliebs, W.
Deposit date:1996-09-27
Release date:1997-03-12
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Protein engineering with monomeric triosephosphate isomerase (monoTIM): the modelling and structure verification of a seven-residue loop.
Protein Eng., 10, 1997
1DKW
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BU of 1dkw by Molmil
CRYSTAL STRUCTURE OF TRIOSE-PHOSPHATE ISOMERASE WITH MODIFIED SUBSTRATE BINDING SITE
Descriptor: TERTIARY-BUTYL ALCOHOL, TRIOSEPHOSPHATE ISOMERASE
Authors:Norledge, B.V, Lambeir, A.M, Abagyan, R.A, Rottman, A, Fernandez, A.M, Filimonov, V.V, Peter, M.G, Wierenga, R.K.
Deposit date:1999-12-08
Release date:2000-11-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Modeling, mutagenesis, and structural studies on the fully conserved phosphate-binding loop (loop 8) of triosephosphate isomerase: toward a new substrate specificity.
Proteins, 42, 2001
1MSS
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BU of 1mss by Molmil
LARGE SCALE STRUCTURAL REARRANGEMENTS OF THE FRONT LOOPS IN MONOMERISED TRIOSEPHOSPHATE ISOMERASE, AS DEDUCED FROM THE COMPARISON OF THE STRUCTURAL PROPERTIES OF MONOTIM AND ITS POINT MUTATION VARIANT MONOSS
Descriptor: TRIOSEPHOSPHATE ISOMERASE
Authors:Radha Kishan, K.V, Wierenga, R.K.
Deposit date:1994-07-27
Release date:1994-09-30
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Three new crystal structures of point mutation variants of monoTIM: conformational flexibility of loop-1, loop-4 and loop-8.
Structure, 3, 1995
7OY6
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BU of 7oy6 by Molmil
Crystal structure of human DYRK1A in complex with ARN25068
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
Authors:Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A.
Deposit date:2021-06-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
7OY5
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BU of 7oy5 by Molmil
Crystal structure of GSK3Beta in complex with ARN25068
Descriptor: CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
Authors:Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A.
Deposit date:2021-06-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
5UIW
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BU of 5uiw by Molmil
Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, C-C chemokine receptor type 5,Rubredoxin chimera, C-C motif chemokine 5, ...
Authors:Zheng, Y, Qin, L, Han, G.W, Gustavsson, M, Kawamura, T, Stevens, R.C, Cherezov, V, Kufareva, I, Handel, T.M.
Deposit date:2017-01-15
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.204 Å)
Cite:Structure of CC Chemokine Receptor 5 with a Potent Chemokine Antagonist Reveals Mechanisms of Chemokine Recognition and Molecular Mimicry by HIV.
Immunity, 46, 2017
4UP3
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BU of 4up3 by Molmil
Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba histolytica
Descriptor: 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Podust, L.M, Vieira, D.F.
Deposit date:2014-06-11
Release date:2015-07-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
2QBX
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BU of 2qbx by Molmil
EphB2/SNEW Antagonistic Peptide Complex
Descriptor: Ephrin type-B receptor 2, SULFATE ION, antagonistic peptide
Authors:Chrencik, J.E, Brooun, A, Recht, M.I, Nicola, G, Pasquale, E.B, Kuhn, P, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D)
Deposit date:2007-06-18
Release date:2007-11-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition.
J.Biol.Chem., 282, 2007

 

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