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4PWH
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Crystal structure of V30M mutant human transthyretin complexed with caffeic acid 1,1-dimethylallyl ester
Descriptor: 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CALCIUM ION, Transthyretin
Authors:Yokoyama, T, Kosaka, Y, Mizuguchi, M.
Deposit date:2014-03-20
Release date:2014-11-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Inhibitory Activities of Propolis and Its Promising Component, Caffeic Acid Phenethyl Ester, against Amyloidogenesis of Human Transthyretin
J.Med.Chem., 57, 2014
4Q0N
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Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
Descriptor: (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one, 1,2-ETHANEDIOL, Protein polybromo-1
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Monteiro, O, Fedorov, O, Chaikuad, A, Yue, W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2014-04-02
Release date:2014-05-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
To be Published
4QAF
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Crystal structure of an engineered lipocalin (Anticalin) in complex with VEGF(8-109)
Descriptor: 10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid, ACETATE ION, Lipocalin-1, ...
Authors:Giese, T, Skerra, A.
Deposit date:2014-05-04
Release date:2015-05-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of an Anticalin with specific blocking activity towards human vascular endothelial growth factor (VEGF) reveals plasticity of the lipocalin fold
To be Published
4Q2F
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Galectin-1 in Complex with Ligand AN020
Descriptor: Galectin-1, SULFATE ION, prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
Authors:Grimm, C, Bertleff-Zieschang, N.
Deposit date:2014-04-08
Release date:2015-10-07
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Galectin-1 in Complex with Ligand AN020
To be Published
4PBT
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Crystal structure of the M. jannaschii G2 tRNA synthetase variant bound to 4-trans-cyclooctene-amidopheylalanine (Tco-amF)
Descriptor: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine, GLYCEROL, ...
Authors:Cooley, R.B, Karplus, P.A, Mehl, R.A.
Deposit date:2014-04-13
Release date:2014-07-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Gleaning Unexpected Fruits from Hard-Won Synthetases: Probing Principles of Permissivity in Non-canonical Amino Acid-tRNA Synthetases.
Chembiochem, 15, 2014
4NKZ
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Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxypregnenolone
Descriptor: (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
Authors:Scott, E.E, Petrunak, E.M.
Deposit date:2013-11-13
Release date:2014-10-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.003 Å)
Cite:Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014
4NTO
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BU of 4nto by Molmil
Crystal structure of D60A mutant of Arabidopsis ACD11 (accelerated-cell-death 11) complexed with C2 ceramide-1-phosphate (d18:1/2:0) at 2.15 Angstrom resolution
Descriptor: (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, DI(HYDROXYETHYL)ETHER, accelerated-cell-death 11
Authors:Simanshu, D.K, Brown, R.E, Patel, D.J.
Deposit date:2013-12-02
Release date:2014-02-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.152 Å)
Cite:Arabidopsis Accelerated Cell Death 11, ACD11, Is a Ceramide-1-Phosphate Transfer Protein and Intermediary Regulator of Phytoceramide Levels.
Cell Rep, 6, 2014
4NTK
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QueD from E. coli
Descriptor: 2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one, 6-carboxy-5,6,7,8-tetrahydropterin synthase, ACETATE ION, ...
Authors:Bandarian, V, Roberts, S.A, Miles, Z.D.
Deposit date:2013-12-02
Release date:2014-07-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Biochemical and Structural Studies of 6-Carboxy-5,6,7,8-tetrahydropterin Synthase Reveal the Molecular Basis of Catalytic Promiscuity within the Tunnel-fold Superfamily.
J.Biol.Chem., 289, 2014
4OC7
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BU of 4oc7 by Molmil
Retinoic acid receptor alpha in complex with (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid and a fragment of the coactivator TIF2
Descriptor: (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha
Authors:Leysen, S, Scheepstra, M, Brunsveld, L, Milroy, L.G, Ottmann, C.
Deposit date:2014-01-08
Release date:2014-10-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A natural-product switch for a dynamic protein interface.
Angew.Chem.Int.Ed.Engl., 53, 2014
4OBV
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BU of 4obv by Molmil
Ruminococcus gnavus tryptophan decarboxylase RUMGNA_01526 (alpha-FMT)
Descriptor: Pyridoxal-dependent decarboxylase domain protein, alpha-(fluoromethyl)-D-tryptophan, {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
Authors:Fraser, J.S, Van Benschoten, A.H.
Deposit date:2014-01-07
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery and Characterization of Gut Microbiota Decarboxylases that Can Produce the Neurotransmitter Tryptamine.
Cell Host Microbe, 16, 2014
4OIC
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Crystal structrual of a soluble protein
Descriptor: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Bet v I allergen-like, CHLORIDE ION, ...
Authors:He, Y, Hao, Q, Li, W, Yan, C, Yan, N, Yin, P.
Deposit date:2014-01-19
Release date:2015-01-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Identification and characterization of ABA receptors in Oryza sativa
Plos One, 9, 2014
4NTG
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Crystal structure of D60A mutant of Arabidopsis ACD11 (accelerated-cell-death 11) complexed with C12 ceramide-1-phosphate (d18:1/12:0) at 2.55 Angstrom resolution
Descriptor: (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, accelerated-cell-death 11
Authors:Simanshu, D.K, Brown, R.E, Patel, D.J.
Deposit date:2013-12-02
Release date:2014-02-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5505 Å)
Cite:Arabidopsis Accelerated Cell Death 11, ACD11, Is a Ceramide-1-Phosphate Transfer Protein and Intermediary Regulator of Phytoceramide Levels.
Cell Rep, 6, 2014
4NTI
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BU of 4nti by Molmil
Crystal structure of D60N mutant of Arabidopsis ACD11 (accelerated-cell-death 11) complexed with C12 ceramide-1-phosphate (d18:1/12:0) at 2.9 Angstrom resolution
Descriptor: (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, DI(HYDROXYETHYL)ETHER, accelerated-cell-death 11
Authors:Simanshu, D.K, Brown, R.E, Patel, D.J.
Deposit date:2013-12-02
Release date:2014-02-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.899 Å)
Cite:Arabidopsis Accelerated Cell Death 11, ACD11, Is a Ceramide-1-Phosphate Transfer Protein and Intermediary Regulator of Phytoceramide Levels.
Cell Rep, 6, 2014
4O5T
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BU of 4o5t by Molmil
Crystal structure of Diels-Alderase CE20 in complex with a product analog
Descriptor: 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate, Diisopropyl-fluorophosphatase
Authors:Beck, T, Preiswerk, N, Mayer, C, Hilvert, D.
Deposit date:2013-12-20
Release date:2014-06-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Impact of scaffold rigidity on the design and evolution of an artificial Diels-Alderase.
Proc.Natl.Acad.Sci.USA, 111, 2014
4PI3
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BU of 4pi3 by Molmil
Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
Descriptor: Cruzipain, N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
Authors:Tochowicz, A, McKerrow, J.H.
Deposit date:2014-05-08
Release date:2014-11-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Acs Med.Chem.Lett., 7, 2016
4R68
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Lactate Dehydrogenase in complex with inhibitor compound 31
Descriptor: (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2014-08-22
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.112 Å)
Cite:Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
4R5H
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BU of 4r5h by Molmil
Crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with Nicotinamide-Adenine-Dinucleotide-Phosphate and 3-carboxy-propenyl-phthalic acid
Descriptor: 1,2-ETHANEDIOL, 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid, Aspartate-semialdehyde dehydrogenase, ...
Authors:Pavlovsky, A.G, Thangavelu, B, Bhansali, P, Viola, R.E.
Deposit date:2014-08-21
Release date:2014-12-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Acta Crystallogr.,Sect.D, 70, 2014
4R69
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Lactate Dehydrogenase in complex with inhibitor compound 13
Descriptor: (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2014-08-22
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
4R3B
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Crystal structure of SHV-1 b-lactamase in complex with 6b-(hydroxymethyl)penicillanic acid sulfone PSR-283A
Descriptor: Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
Authors:Rodkey, E.A, van den Akker, F.
Deposit date:2014-08-14
Release date:2015-01-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.366 Å)
Cite:Detecting a Quasi-stable Imine Species on the Reaction Pathway of SHV-1 beta-Lactamase and 6 beta-(Hydroxymethyl)penicillanic Acid Sulfone.
Biochemistry, 54, 2015
4PV1
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Cytochrome B6F structure from M. laminosus with the quinone analog inhibitor stigmatellin
Descriptor: (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ...
Authors:Hasan, S.S, Yamashita, E, Cramer, W.A.
Deposit date:2014-03-14
Release date:2014-08-20
Last modified:2021-03-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Traffic within the cytochrome b6f lipoprotein complex: gating of the quinone portal.
Biophys.J., 107, 2014
4PV5
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Crystal structure of mouse glyoxalase I in complexed with 18-beta-glycyrrhetinic acid
Descriptor: (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID, Lactoylglutathione lyase, ZINC ION
Authors:Zhang, H, Zhai, J, Zhang, L.P, Zhao, Y.N, Li, C, Hu, X.P.
Deposit date:2014-03-15
Release date:2015-03-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for 18-beta-glycyrrhetinic acid as a novel non-GSH analog glyoxalase I inhibitor
Acta Pharmacol.Sin., 36, 2015
4Q0O
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Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
Descriptor: (2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one, POTASSIUM ION, Protein polybromo-1
Authors:Filippakopoulos, P, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2014-04-02
Release date:2014-05-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
To be Published
4QNQ
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Crystal Structure Analysis of full-length Bcl-XL in complex with the inhibitor ABT-263
Descriptor: 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide, Bcl-2-like protein 1
Authors:Korste, A, Vetter, I.R, Stoll, R.
Deposit date:2014-06-18
Release date:2015-10-28
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure Analysis of full-length Bcl-XL in complex with the inhibitor ABT-263
TO BE PUBLISHED
4QO8
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Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104
Descriptor: (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Eigenbrot, C, Ultsch, M.
Deposit date:2014-06-19
Release date:2014-07-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
4RN2
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Crystal structure of S39D HDAC8 in complex with a largazole analogue.
Descriptor: (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, Histone deacetylase 8, POTASSIUM ION, ...
Authors:Decroos, C, Christianson, D.W.
Deposit date:2014-10-22
Release date:2015-04-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015

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