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PDB: 428 results

7RGX
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Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
Authors:Bum-Erdene, K, Kishor, C, Blanchard, H.
Deposit date:2021-07-15
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
7RGY
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Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-chloro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Authors:Collins, P.M, Kishor, C, Blanchard, H.
Deposit date:2021-07-15
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.337 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
7RH0
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Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-trifluoromethyl-benzoyl)-3-O-toluoyl-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
Authors:Collins, P.M, Kishor, C, Blanchard, H.
Deposit date:2021-07-16
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.487 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
7RH1
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BU of 7rh1 by Molmil
Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(3-nitro-benzoyl)-3-toluoyl-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
Authors:Collins, P.M, Kishor, C, Blanchard, H.
Deposit date:2021-07-16
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.444 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
7RGZ
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Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Authors:Collins, P.M, Kishor, C, Blanchard, H.
Deposit date:2021-07-16
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.485 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
7RH3
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Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-chloro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Authors:Collins, P.M, Kishor, C, Blanchard, H.
Deposit date:2021-07-16
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
7RH4
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Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Descriptor: CHLORIDE ION, Galectin-3, methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Authors:Collins, P.M, Kishor, C, Blanchard, H.
Deposit date:2021-07-16
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
6FJS
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BU of 6fjs by Molmil
Proteinase~K SIRAS phased structure of room-temperature, serially collected synchrotron data
Descriptor: CALCIUM ION, Proteinase K
Authors:Botha, S, Baitan, D, Jungnickel, K.E.J, Oberthuer, D, Schmidt, C, Stern, S, Wiedorn, M.O, Perbandt, M, Chapman, H.N, Betzel, C.
Deposit date:2018-01-23
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De novoprotein structure determination by heavy-atom soaking in lipidic cubic phase and SIRAS phasing using serial synchrotron crystallography.
IUCrJ, 5, 2018
8T1P
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Heterodimeric ABC transporter BmrCD in the occluded conformation bound to ADPVi: BmrCD_OC-ADPVi
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, ADP ORTHOVANADATE, ...
Authors:Tang, Q, Mchaourab, H.S.
Deposit date:2023-06-02
Release date:2023-11-15
Last modified:2023-11-22
Method:ELECTRON MICROSCOPY (2.96 Å)
Cite:Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter.
Nat Commun, 14, 2023
8SZC
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Heterodimeric ABC transporter BmrCD in the inward-facing conformation bound to substrate and ATP: BmrCD_IF-1HT/ATP
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Tang, Q, Mchaourab, H.
Deposit date:2023-05-29
Release date:2023-11-15
Last modified:2023-11-22
Method:ELECTRON MICROSCOPY (3.06 Å)
Cite:Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter.
Nat Commun, 14, 2023
8T3K
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BU of 8t3k by Molmil
Heterodimeric ABC transporter BmrCD in the inward-facing conformation bound to ATP: BmrCD_IF-ATP2
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, Probable multidrug resistance ABC transporter ATP-binding/permease protein YheH, ...
Authors:Tang, Q, Mchaourab, H.
Deposit date:2023-06-07
Release date:2023-11-29
Method:ELECTRON MICROSCOPY (3.33 Å)
Cite:Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter.
Nat Commun, 14, 2023
5E79
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BU of 5e79 by Molmil
Macromolecular diffractive imaging using imperfect crystals
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Ayyer, K, Yefanov, O, Oberthur, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffer, A, Dorner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N.
Deposit date:2015-10-12
Release date:2017-02-08
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Macromolecular diffractive imaging using imperfect crystals.
Nature, 530, 2016
7TB3
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BU of 7tb3 by Molmil
cryo-EM structure of MBP-KIX-apoferritin
Descriptor: Isoform 2 of CREB-binding protein,Ferritin heavy chain, N-terminally processed
Authors:Zhang, K, Horikoshi, N, Li, S, Powers, A, Hameedi, M, Pintilie, G, Chae, H, Khan, Y, Suomivuori, C, Dror, R, Sakamoto, K, Chiu, W, Wakatsuki, S.
Deposit date:2021-12-21
Release date:2022-03-16
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (2.57 Å)
Cite:Cryo-EM, Protein Engineering, and Simulation Enable the Development of Peptide Therapeutics against Acute Myeloid Leukemia.
Acs Cent.Sci., 8, 2022
7TBH
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BU of 7tbh by Molmil
cryo-EM structure of MBP-KIX-apoferritin complex with peptide 7
Descriptor: Isoform 2 of CREB-binding protein,Ferritin heavy chain, N-terminally processed, LEU-SER-ARG-ARG-PRO-SEP-TYR-ARG-LYS-ILE-LEU-ASN-ASP-LEU-SER-SER-ASP-ALA-PRO
Authors:Zhang, K, Horikoshi, N, Li, S, Powers, A, Hameedi, M, Pintilie, G, Chae, H, Khan, Y, Suomivuori, C, Dror, R, Sakamoto, K, Chiu, W, Wakatsuki, S.
Deposit date:2021-12-22
Release date:2022-03-16
Method:ELECTRON MICROSCOPY (2.3 Å)
Cite:Cryo-EM, Protein Engineering, and Simulation Enable the Development of Peptide Therapeutics against Acute Myeloid Leukemia.
Acs Cent.Sci., 8, 2022
5E7C
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BU of 5e7c by Molmil
Macromolecular diffractive imaging using imperfect crystals - Bragg data
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Ayyer, K, Yefanov, O, Oberthuer, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffner, A, Doerner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Robinson, J.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N.
Deposit date:2015-10-12
Release date:2016-02-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (4.5 Å)
Cite:Macromolecular diffractive imaging using imperfect crystals.
Nature, 530, 2016
3AUV
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BU of 3auv by Molmil
Predicting Amino Acid Preferences in the Complementarity Determining Regions of an Antibody-Antigen Recognition Interface
Descriptor: sc-dsFv derived from the G6-Fab
Authors:Yu, C.M, Peng, H.P, Chen, I.C, Lee, Y.C, Chen, J.B, Tsai, K.C, Chen, C.T, Chang, J.Y, Yang, E.W, Hsu, P.C, Jian, J.W, Hsu, H.J, Chang, H.J, Hsu, W.L, Huang, K.F, Ma, A.C, Yang, A.S.
Deposit date:2011-02-16
Release date:2012-02-22
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Rationalization and design of the complementarity determining region sequences in an antibody-antigen recognition interface
Plos One, 7, 2012
7RDO
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BU of 7rdo by Molmil
Crystal structure of human galectin-3 CRD in complex with diselenodigalactoside
Descriptor: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name), CHLORIDE ION, Galectin-3, ...
Authors:Kishor, C, Go, R.M, Blanchard, H.
Deposit date:2021-07-10
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Investigation of the Molecular Details of the Interactions of Selenoglycosides and Human Galectin-3.
Int J Mol Sci, 23, 2022
7RDP
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BU of 7rdp by Molmil
Crystal structure of human galectin-3 CRD in complex with selenodigalactoside
Descriptor: CHLORIDE ION, Galectin-3, beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
Authors:Kishor, C, Go, R.M, Blanchard, H.
Deposit date:2021-07-10
Release date:2022-07-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Investigation of the Molecular Details of the Interactions of Selenoglycosides and Human Galectin-3.
Int J Mol Sci, 23, 2022
3PG4
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BU of 3pg4 by Molmil
The crystal structure of New Delhi Metallo-beta lactamase (NDM-1)
Descriptor: Metallo-beta-lactamase
Authors:Kim, H.T, Cho, Y.S, Chang, H.J.
Deposit date:2010-10-29
Release date:2011-11-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of New Delhi Metallo-beta lactamase (NDM-1)
To be Published
3W01
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BU of 3w01 by Molmil
Crystal structure of PcrB complexed with PEG from Staphylococcus aureus subsp. aureus Mu3
Descriptor: Heptaprenylglyceryl phosphate synthase, TRIETHYLENE GLYCOL
Authors:Ren, F, Feng, X, Ko, T.P, Huang, C.H, Hu, Y, Chan, H.C, Liu, Y.L, Wang, K, Chen, C.C, Pang, X, He, M, Li, Y, Oldfield, E, Guo, R.T.
Deposit date:2012-10-17
Release date:2012-12-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Insights into TIM-barrel prenyl transferase mechanisms: crystal structures of PcrB from Bacillus subtilis and Staphylococcus aureus
Chembiochem, 14, 2013
7Z3U
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BU of 7z3u by Molmil
Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-03-02
Release date:2023-03-22
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7Z3T
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BU of 7z3t by Molmil
Crystal structure of apo human Cathepsin L
Descriptor: 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-03-02
Release date:2023-03-22
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7Z2K
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BU of 7z2k by Molmil
Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-02-28
Release date:2023-03-22
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
3PJF
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BU of 3pjf by Molmil
Structure of ENR G93V mutant-NAD+-triclosan complex
Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Kim, H.T, Shin, D.G, Chang, H.J.
Deposit date:2010-11-10
Release date:2011-04-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis of triclosan resistance
J.Struct.Biol., 174, 2011
4ZWJ
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BU of 4zwj by Molmil
Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser
Descriptor: Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin
Authors:Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR)
Deposit date:2015-05-19
Release date:2015-07-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.302 Å)
Cite:Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser.
Nature, 523, 2015

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