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5EYA
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BU of 5eya by Molmil
TRIM25 RING domain in complex with Ubc13-Ub conjugate
Descriptor: Polyubiquitin-B, Tripartite motif-containing 25 variant, Ubiquitin-conjugating enzyme E2 N, ...
Authors:Pornillos, O, Sanchez, J.G.
Deposit date:2015-11-24
Release date:2016-08-17
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mechanism of TRIM25 Catalytic Activation in the Antiviral RIG-I Pathway.
Cell Rep, 16, 2016
5EW3
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BU of 5ew3 by Molmil
Human Vascular Endothelial Growth Factor Receptor 2 (KDR) Kinase Domain in complex with AAL993
Descriptor: 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Vascular endothelial growth factor receptor 2
Authors:Stark, W, Goepfert, A.
Deposit date:2015-11-20
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Novel Potent Oral Series of VEGFR2 Inhibitors Abrogate Tumor Growth by Inhibiting Angiogenesis.
J.Med.Chem., 59, 2016
4QF1
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BU of 4qf1 by Molmil
Crystal structure of unliganded CH59UA, the inferred unmutated ancestor of the RV144 anti-HIV antibody lineage producing CH59
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CH59UA Fab fragment of heavy chain, CHLORIDE ION, ...
Authors:Wiehe, K, Easterhoff, D, Luo, K, Nicely, N.I, Bradley, T, Jaeger, F.H, Dennison, S.M, Zhang, R, Lloyd, K.E, Stolarchuk, C, Parks, R, Sutherland, L.L, Scearce, R.M, Morris, L, Kaewkungwal, J, Nitayaphan, S, Pitisuttithum, P, Rerks-Ngarm, S, Michael, N, Kim, J, Kelsoe, G, Montefiori, D.C, Tomaras, G, Bonsignori, M, Santra, S, Kepler, T.B, Alam, S.M, Moody, M.A, Liao, H.-X, Haynes, B.F.
Deposit date:2014-05-19
Release date:2015-02-18
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Antibody Light-Chain-Restricted Recognition of the Site of Immune Pressure in the RV144 HIV-1 Vaccine Trial Is Phylogenetically Conserved.
Immunity, 41, 2014
3FIU
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BU of 3fiu by Molmil
Structure of NMN synthetase from Francisella tularensis
Descriptor: ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, NH(3)-dependent NAD(+) synthetase, ...
Authors:Sorci, L, Martynowski, D, Eyobo, Y, Osterman, A.L, Zhang, H.
Deposit date:2008-12-12
Release date:2009-03-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Nicotinamide mononucleotide synthetase is the key enzyme for an alternative route of NAD biosynthesis in Francisella tularensis
Proc.Natl.Acad.Sci.USA, 106, 2009
4XP9
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BU of 4xp9 by Molmil
X-ray structure of Drosophila dopamine transporter bound to psychostimulant D-amphetamine
Descriptor: (2S)-1-phenylpropan-2-amine, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Aravind, P, Wang, K, Gouaux, E.
Deposit date:2015-01-16
Release date:2015-05-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Nature, 521, 2015
4XPH
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BU of 4xph by Molmil
X-ray structure of Drosophila dopamine transporter with subsiteB mutations (D121G/S426M) bound to 3,4dichlorophenethylamine
Descriptor: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(3,4-dichlorophenyl)ethanamine, Antibody fragment heavy chain, ...
Authors:Penmatsa, A, Wang, K, Gouaux, E.
Deposit date:2015-01-17
Release date:2015-05-06
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Nature, 521, 2015
4QLX
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BU of 4qlx by Molmil
Crystal structure of CLA-ER with product binding
Descriptor: 10-oxooctadecanoic acid, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Hou, F, Miyakawa, T, Tanokura, M.
Deposit date:2014-06-13
Release date:2015-02-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure and reaction mechanism of a novel enone reductase.
Febs J., 282, 2015
4XPA
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BU of 4xpa by Molmil
X-ray structure of Drosophila dopamine transporter bound to 3,4dichlorophenethylamine
Descriptor: 2-(3,4-dichlorophenyl)ethanamine, Antibody fragment heavy chain-protein, 9D5-heavy chain, ...
Authors:Aravind, P, Wang, K, Gouaux, E.
Deposit date:2015-01-16
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Nature, 521, 2015
5F7T
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BU of 5f7t by Molmil
TRIM5 B-box2 and coiled-coil chimera
Descriptor: Tripartite motif-containing protein 5,Serine--tRNA ligase,Tripartite motif-containing protein 5, ZINC ION
Authors:Wagner, J.M, Doss, G, Pornillos, O.
Deposit date:2015-12-08
Release date:2016-06-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.292 Å)
Cite:Mechanism of B-box 2 domain-mediated higher-order assembly of the retroviral restriction factor TRIM5 alpha.
Elife, 5, 2016
5FBO
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BU of 5fbo by Molmil
BTK-inhibitor co-structure
Descriptor: 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK
Authors:Fischmann, T.O.
Deposit date:2015-12-14
Release date:2016-03-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.894 Å)
Cite:Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
ACS Med Chem Lett, 7, 2016
4Y95
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BU of 4y95 by Molmil
Crystal structure of the kinase domain of Bruton's tyrosine kinase with mutations in the activation loop
Descriptor: 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide, BETA-MERCAPTOETHANOL, ...
Authors:Wang, Q, Rosen, C.E, Kuriyan, J.
Deposit date:2015-02-16
Release date:2015-03-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
4Y64
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BU of 4y64 by Molmil
AAGlyB in complex with amino-acid analogues
Descriptor: 5'-(D-alanylamino)-5'-deoxyuridine, Histo-blood group ABO system transferase, octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
Authors:Wang, S, Cuesta-Seijo, J.A, Striebeck, A, Lafont, D, Palcic, M.M, Vidal, S.
Deposit date:2015-02-12
Release date:2015-09-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design of Glycosyltransferase Inhibitors: Serine Analogues as Pyrophosphate Surrogates?
Chempluschem, 80, 2015
4Y94
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BU of 4y94 by Molmil
Crystal structure of the PH-TH module of Bruton's tyrosine kinase bound to inositol hexakisphosphate
Descriptor: INOSITOL HEXAKISPHOSPHATE, Non-specific protein-tyrosine kinase, ZINC ION
Authors:Wang, Q, Kuriyan, J.
Deposit date:2015-02-16
Release date:2015-03-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
3NS9
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BU of 3ns9 by Molmil
Crystal structure of CDK2 in complex with inhibitor BS-194
Descriptor: (2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol, Cell division protein kinase 2
Authors:Hazel, P, Freemont, P.S.
Deposit date:2010-07-01
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:A Novel Pyrazolo[1,5-a]pyrimidine Is a Potent Inhibitor of Cyclin-Dependent Protein Kinases 1, 2, and 9, Which Demonstrates Antitumor Effects in Human Tumor Xenografts Following Oral Administration.
J.Med.Chem., 53, 2010
4R5X
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BU of 4r5x by Molmil
Structure of the m1 alanylaminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor
Descriptor: 3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Drinkwater, N, Mcgowan, S.
Deposit date:2014-08-22
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors.
J.Med.Chem., 57, 2014
4Y63
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BU of 4y63 by Molmil
AAGlyB in complex with amino-acid analogues
Descriptor: 5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine, Histo-blood group ABO system transferase, MANGANESE (II) ION, ...
Authors:Wang, S, Cuesta-Seijo, J.A, Striebeck, A, Lafont, D, Palcic, M.M, Vidal, S.
Deposit date:2015-02-12
Release date:2015-09-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design of Glycosyltransferase Inhibitors: Serine Analogues as Pyrophosphate Surrogates?
Chempluschem, 80, 2015
4YK0
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BU of 4yk0 by Molmil
Crystal structure of the CBP bromodomain in complex with CPI098
Descriptor: (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, CREB-binding protein
Authors:Bellon, S.F, Jayaram, H.
Deposit date:2015-03-03
Release date:2016-04-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Regulatory T Cell Modulation by CBP/EP300 Bromodomain Inhibition.
J.Biol.Chem., 291, 2016
4YTI
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BU of 4yti by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
Descriptor: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide, Tyrosine-protein kinase JAK2
Authors:Zuccola, H.J, Ledeboer, M.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4Y62
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BU of 4y62 by Molmil
AAGlyB in complex with amino-acid analogues
Descriptor: 5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine, Histo-blood group ABO system transferase, octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
Authors:Wang, S, Cuesta-Seijo, J.A, Striebeck, A, Lafont, D, Palcic, M.M, Vidal, S.
Deposit date:2015-02-12
Release date:2015-09-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design of Glycosyltransferase Inhibitors: Serine Analogues as Pyrophosphate Surrogates?
Chempluschem, 80, 2015
3DX0
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BU of 3dx0 by Molmil
Golgi alpha-Mannosidase II in complex with Mannostatin A at pH 5.75
Descriptor: (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kuntz, D.A, Rose, D.R.
Deposit date:2008-07-23
Release date:2009-07-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A.
Chembiochem, 10, 2009
4Y93
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BU of 4y93 by Molmil
Crystal structure of the PH-TH-kinase construct of Bruton's tyrosine kinase (Btk)
Descriptor: 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide, CALCIUM ION, Non-specific protein-tyrosine kinase,Non-specific protein-tyrosine kinase, ...
Authors:Wang, Q, Kuriyan, J.
Deposit date:2015-02-16
Release date:2015-03-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.695 Å)
Cite:Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Elife, 4, 2015
5GPJ
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BU of 5gpj by Molmil
Crystal Structure of Proton-Pumping Pyrophosphatase
Descriptor: MAGNESIUM ION, PHOSPHATE ION, Pyrophosphate-energized vacuolar membrane proton pump
Authors:Li, K.M, Tsai, J.Y, Sun, Y.J.
Deposit date:2016-08-03
Release date:2016-12-28
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Membrane pyrophosphatases from Thermotoga maritima and Vigna radiata suggest a conserved coupling mechanism
Nat Commun, 7, 2016
5GXQ
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BU of 5gxq by Molmil
The crystal structure of the nucleosome containing H3.6
Descriptor: DNA (146-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ...
Authors:Taguchi, H, Xie, Y, Horikoshi, N, Kurumizaka, H.
Deposit date:2016-09-19
Release date:2017-04-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal Structure and Characterization of Novel Human Histone H3 Variants, H3.6, H3.7, and H3.8
Biochemistry, 56, 2017
4YTC
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BU of 4ytc by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
Descriptor: N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine, Tyrosine-protein kinase JAK2
Authors:Zuccola, H.J, Ledeboer, M.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTH
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BU of 4yth by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
Descriptor: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide, Tyrosine-protein kinase JAK2
Authors:Ledeboer, M.W, Zuccola, H.J.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015

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