6SEZ
 
 | | X-ray structure of the gold/lysozyme adduct formed upon 24h exposure of protein crystals to compound 1 | | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | | Deposit date: | 2019-07-30 | | Release date: | 2019-09-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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3MLY
 | | Crystal structure of anti-HIV-1 V3 Fab 3074 in complex with a UR29 V3 peptide | | Descriptor: | HIV-1 gp120 third variable region (V3) crown, Human monoclonal anti-HIV-1 gp120 V3 antibody 3074 Fab heavy chain, Human monoclonal anti-HIV-1 gp120 V3 antibody 3074 Fab light chain | | Authors: | Kong, X.-P. | | Deposit date: | 2010-04-18 | | Release date: | 2010-07-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conserved structural elements in the V3 crown of HIV-1 gp120.
Nat.Struct.Mol.Biol., 17, 2010
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3MOW
 | | Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1 | | Descriptor: | (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Zhang, Z.-Y, Liu, S, Yu, Z, Yu, X. | | Deposit date: | 2010-04-23 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1
To be Published
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6BP0
 | | Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-21 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor
To Be Published
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5T2Z
 | | Crystal Structure of Multi-drug Resistant HIV-1 Protease PR-S17 in Complex with Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2016-08-24 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics.
PLoS ONE, 11, 2016
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3MQO
 | | The Crystal Structure of the PAS domain in complex with isopropanol of a Transcriptional Regulator in the LuxR family from Burkholderia thailandensis to 1.7A | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ISOPROPYL ALCOHOL, ... | | Authors: | Stein, A.J, Tesar, C, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-04-28 | | Release date: | 2010-06-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Crystal Structure of the PAS domain in complex with isopropanol of a Transcriptional Regulator in the LuxR family from Burkholderia thailandensis to 1.7A
To be Published
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5CQ5
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 2,3-Ethylenedioxybenzoic Acid (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-21 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 2,3-Ethylenedioxybenzoic Acid (SGC - Diamond I04-1 fragment screening)
To be published
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5Y5S
 | | Structure of photosynthetic LH1-RC super-complex at 1.9 angstrom resolution | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, BACTERIOCHLOROPHYLL A, ... | | Authors: | Yu, L.-J, Suga, M, Wang-Otomo, Z.-Y, Shen, J.-R. | | Deposit date: | 2017-08-09 | | Release date: | 2018-04-11 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of photosynthetic LH1-RC supercomplex at 1.9 angstrom resolution.
Nature, 556, 2018
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7VBT
 | | Crystal structure of RIOK2 in complex with CQ211 | | Descriptor: | 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one, Serine/threonine-protein kinase RIO2 | | Authors: | Zhu, C, Zhang, Z.M. | | Deposit date: | 2021-09-01 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.54001474 Å) | | Cite: | Discovery of 8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro- 4H -[1,2,3]triazolo[4,5- c ]quinolin-4-one (CQ211) as a Highly Potent and Selective RIOK2 Inhibitor.
J.Med.Chem., 65, 2022
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5D3P
 | | First bromodomain of BRD4 bound to inhibitor XD41 | | Descriptor: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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3MHF
 | | Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes | | Descriptor: | CALCIUM ION, Tagatose 1,6-diphosphate aldolase 2 | | Authors: | LowKam, C. | | Deposit date: | 2010-04-07 | | Release date: | 2010-04-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structure of a class I tagatose-1,6-bisphosphate aldolase: investigation into an apparent loss of stereospecificity.
J.Biol.Chem., 285, 2010
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7XSV
 | | Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3 | | Descriptor: | 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene, Serine/threonine-protein kinase pim-1 | | Authors: | Shen, C, Xie, Y, Ren, X, Zhou, Y, Niu, H. | | Deposit date: | 2022-05-15 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 72, 2022
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3MPM
 | | LCK complexed with a pyrazolopyrimidine | | Descriptor: | 1,2-ETHANEDIOL, 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol, Tyrosine-protein kinase Lck | | Authors: | Cowan-Jacob, S.W, Rummel, G. | | Deposit date: | 2010-04-27 | | Release date: | 2010-06-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | New pyrazolo[1,5a]pyrimidines as orally active inhibitors of Lck.
Bioorg.Med.Chem.Lett., 20, 2010
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5K0I
 | | 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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4MRU
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8ANY
 | | Human mitochondrial ribosome in complex with LRPPRC, SLIRP, A-site, P-site, E-site tRNAs and mRNA | | Descriptor: | 1,4-DIAMINOBUTANE, 12S mitochondrial rRNA, 16S mitochondrial rRNA, ... | | Authors: | Singh, V, Itoh, Y, Amunts, A. | | Deposit date: | 2022-08-06 | | Release date: | 2023-08-16 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Structural basis of LRPPRC-SLIRP-dependent translation by the mitoribosome.
Nat.Struct.Mol.Biol., 2024
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6C4D
 | | Structure based design of RIP1 kinase inhibitors | | Descriptor: | (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Saikatendu, K.S, Yoshikawa, M. | | Deposit date: | 2018-01-11 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.
J. Med. Chem., 61, 2018
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6E8P
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49 | | Descriptor: | (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-30 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
J. Med. Chem., 62, 2019
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8BOV
 | | X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 7.5 | | Descriptor: | 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Ferraro, G, Tito, G, Merlino, A. | | Deposit date: | 2022-11-15 | | Release date: | 2023-02-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents.
Int J Mol Sci, 24, 2023
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8BOY
 | | X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 4.0 | | Descriptor: | 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene], Lysozyme C, NITRATE ION, ... | | Authors: | Ferraro, G, Tito, G, Merlino, A. | | Deposit date: | 2022-11-15 | | Release date: | 2023-02-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents.
Int J Mol Sci, 24, 2023
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6T6R
 | | Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | | Descriptor: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ... | | Authors: | Rowland, P. | | Deposit date: | 2019-10-18 | | Release date: | 2020-03-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation.
J.Med.Chem., 63, 2020
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6SJJ
 | | A new modulated crystal structure of ANS complex of St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-ANILINO-1-NAPHTHALENE SULFONATE, CITRATE ANION, ... | | Authors: | Smietanska, J, Sliwiak, J, Gilski, M, Dauter, Z, Strzalka, R, Wolny, J, Jaskolski, M. | | Deposit date: | 2019-08-13 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A new modulated crystal structure of the ANS complex of the St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell.
Acta Crystallogr D Struct Biol, 76, 2020
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5L0S
 | | human POGLUT1 in complex with Factor VII EGF1 and UDP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Li, Z, Rini, J.M. | | Deposit date: | 2016-07-28 | | Release date: | 2017-08-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural basis of Notch O-glucosylation and O-xylosylation by mammalian protein-O-glucosyltransferase 1 (POGLUT1).
Nat Commun, 8, 2017
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6SEX
 | | X-ray structure of the gold/lysozyme adduct formed upon 21h exposure of protein crystals to compound 1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | | Deposit date: | 2019-07-30 | | Release date: | 2019-09-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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6XRT
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