8B1A
 
 | | DtpB-Nb132-AI | | Descriptor: | ALA-ILE, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1E
 | | DtpB-Nb132-AQ | | Descriptor: | ALA-GLN, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1F
 | | DtpB-Nb132-AV | | Descriptor: | ALA-VAL, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1G
 | | DtpB-Nb132-AW | | Descriptor: | ALA-TRP, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1I
 | | DtpB-Nb132-MS | | Descriptor: | DECANE, DODECANE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1J
 | | DtpB-Nb132-SL | | Descriptor: | DECANE, DODECANE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1C
 | | DtpB-Nb132-ALA | | Descriptor: | ALA-LEU-ALA, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B18
 | | DtpB-Nb132-AF | | Descriptor: | ALA-PHE, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B17
 | | DtpB-Nb132-AWA | | Descriptor: | ALA-TRP-ALA, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B1H
 | | DtpB-Nb132-KV | | Descriptor: | DECANE, DODECANE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8B19
 | | DtpB-Nb132-AFA | | Descriptor: | ALA-PHE-ALA, DECANE, DODECANE, ... | | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | | Deposit date: | 2022-09-09 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition.
Cell Rep, 42, 2023
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8BDG
 | | Tubulin-taxane-2b complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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8BDF
 | | Tubulin-taxane-2a complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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8BDE
 | | Tubulin-baccatin III complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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8AAI
 | | Crystal structure of the PDZ tandem of syntenin in complex with fragment E5 | | Descriptor: | (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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8B61
 | | Crystal structure of BfrC protein from Bacteroides fragilis NCTC 9343 | | Descriptor: | Conserved hypothetical lipoprotein, GLYCEROL, pentane-1,3,5-tricarboxylic acid | | Authors: | Antonyuk, S.V, Barnett, K, Strange, R.W, Olczak, T. | | Deposit date: | 2022-09-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Bacteroides fragilis expresses three proteins similar to Porphyromonas gingivalis HmuY: Hemophore-like proteins differentially evolved to participate in heme acquisition in oral and gut microbiomes.
Faseb J., 37, 2023
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5JH7
 | | Tubulin-Eribulin complex | | Descriptor: | (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Doodhi, H, Prota, A.E, Rodriguez-Garcia, R, Xiao, H, Custar, D.W, Bargsten, K, Katrukha, E.A, Hilbert, M, Hua, S, Jiang, K, Grigoriev, I, Yang, C.-P.H, Cox, D, Band Horwitz, S, Kapitein, L.C, Akhmanova, A, Steinmetz, M.O. | | Deposit date: | 2016-04-20 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Termination of Protofilament Elongation by Eribulin Induces Lattice Defects that Promote Microtubule Catastrophes.
Curr.Biol., 26, 2016
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8AAK
 | | Crystal structure of the PDZ tandem of syntenin in complex with compound 29 | | Descriptor: | (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid, GLYCEROL, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.554 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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8AAP
 | | Crystal structure of the PDZ tandem of syntenin in complex with compound SYNTi | | Descriptor: | (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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8AAO
 | | Crystal structure of the PDZ tandem of syntenin in complex with compound 95 | | Descriptor: | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2022-07-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.469 Å) | | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
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5LA6
 | | Tubulin-pironetin complex | | Descriptor: | CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Prota, A.E, Setter, J, Waight, A.B, Bargsten, K, Murga, J, Diaz, J.F, Steinmetz, M.O. | | Deposit date: | 2016-06-13 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pironetin Binds Covalently to alpha Cys316 and Perturbs a Major Loop and Helix of alpha-Tubulin to Inhibit Microtubule Formation.
J.Mol.Biol., 428, 2016
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6LXF
 | | Aromatic interactions drive the coupled folding and binding of the intrinsically disordered Sesbania mosaic virus VPg protein. | | Descriptor: | Polyprotein | | Authors: | Dixit, K, Karanth, N.M, Nair, S, Kumari, K, Chakrabarti, K.S, Savithri, H.S, Sarma, S.P. | | Deposit date: | 2020-02-11 | | Release date: | 2021-01-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Aromatic Interactions Drive the Coupled Folding and Binding of the Intrinsically Disordered Sesbania mosaic Virus VPg Protein.
Biochemistry, 59, 2020
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6KTK
 | | Crystal structure of scyllo-inositol dehydrogenase R178A mutant, complexed with NADH and L-glucono-1,5-lactone, from Paracoccus laeviglucosivorans | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-glucono-1,5-lactone, Scyllo-inositol dehydrogenase with L-glucose dehydrogenase activity, ... | | Authors: | Suzuki, M, Koubara, K, Takenoya, M, Fukano, K, Ito, S, Sasaki, Y, Nakamura, A, Yajima, S. | | Deposit date: | 2019-08-28 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Single amino acid mutation altered substrate specificity for L-glucose and inositol inscyllo-inositol dehydrogenase isolated fromParacoccus laeviglucosivorans.
Biosci.Biotechnol.Biochem., 84, 2020
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6KTL
 | | Crystal structure of scyllo-inositol dehydrogenase R178A mutant, complexed with NAD and myo-inositol, from Paracoccus laeviglucosivorans | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, ACETATE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Suzuki, M, Koubara, K, Takenoya, M, Fukano, K, Ito, S, Sasaki, Y, Nakamura, A, Yajima, S. | | Deposit date: | 2019-08-28 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Single amino acid mutation altered substrate specificity for L-glucose and inositol inscyllo-inositol dehydrogenase isolated fromParacoccus laeviglucosivorans.
Biosci.Biotechnol.Biochem., 84, 2020
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4U80
 | | MEK 1 kinase bound to G799 | | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | | Deposit date: | 2014-07-31 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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