5G2O
 
 | | Yersinia pestis FabV variant T276A | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | | Deposit date: | 2016-04-11 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia Pestis Fabv Enoyl-Acp Reductase.
Biochemistry, 55, 2016
|
|
8AFR
 | | Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide | | Descriptor: | 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2022-07-18 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
7ONP
 | | Wild type carbonic anhydrase II with bound IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
|
|
6X80
 | | Structure of the Campylobacter jejuni G508A Flagellar Filament | | Descriptor: | 5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid, Flagellin A | | Authors: | Kreutzberger, M.A.B, Wang, F, Egelman, E.H. | | Deposit date: | 2020-06-01 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Atomic structure of the Campylobacter jejuni flagellar filament reveals how epsilon Proteobacteria escaped Toll-like receptor 5 surveillance.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
8AOL
 | | Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain III (aa 363-499) | | Descriptor: | ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sagmeister, T, Damisch, E, Eder, M, Dordic, A, Vejzovic, D, Pavkov-Keller, T. | | Deposit date: | 2022-08-08 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8ALU
 | | Crystal structure of the teichoic acid binding domain of SlpA, S-layer protein from Lactobacillus acidophilus (aa. 314-444) | | Descriptor: | PHOSPHATE ION, S-layer protein | | Authors: | Eder, M, Dordic, A, Sagmeister, T, Vejzovic, D, Pavkov-Keller, T. | | Deposit date: | 2022-08-01 | | Release date: | 2023-08-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
6XF4
 | | Crystal structure of STING REF variant in complex with E7766 | | Descriptor: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name), 1,2-ETHANEDIOL, Stimulator of interferon genes protein | | Authors: | Chen, Y, Wang, J.Y, Kim, D.-S. | | Deposit date: | 2020-06-15 | | Release date: | 2021-02-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | E7766, a Macrocycle-Bridged Stimulator of Interferon Genes (STING) Agonist with Potent Pan-Genotypic Activity.
Chemmedchem, 16, 2021
|
|
6XF3
 | | Crystal structure of STING in complex with E7766 | | Descriptor: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name), Stimulator of interferon genes protein | | Authors: | Chen, Y, Wang, J.Y, Kim, D.-S. | | Deposit date: | 2020-06-15 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | E7766, a Macrocycle-Bridged Stimulator of Interferon Genes (STING) Agonist with Potent Pan-Genotypic Activity.
Chemmedchem, 16, 2021
|
|
7ONM
 | | Carbonic anhydrase II mutant (N67G-E69R-I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
|
|
7ONQ
 | | Carbonic anhydrase II mutant (E69C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-25 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
|
|
7ONV
 | | Carbonic anhydrase II mutant (I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | | Deposit date: | 2021-05-26 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase.
Acs Cent.Sci., 7, 2021
|
|
7TUM
 | | Multi-Hit SFX using MHz XFEL sources- first hit | | Descriptor: | 1,2-ETHANEDIOL, Lysozyme C, SODIUM ION | | Authors: | Darmanin, C, Holmes, S, Abbey, B. | | Deposit date: | 2022-02-03 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
|
|
7PH1
 | | Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Dimos, N, Leppkes, J, Koksch, B, Loll, B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-03-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes─Insights from Simulation and Experiment.
J.Phys.Chem.B, 126, 2022
|
|
5V3B
 | |
5V3P
 | |
5JAI
 | | Yersinia pestis FabV variant T276G | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | | Deposit date: | 2016-04-12 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.
Biochemistry, 55, 2016
|
|
5JAM
 | | Yersinia pestis FabV variant T276V | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | | Deposit date: | 2016-04-12 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.
Biochemistry, 55, 2016
|
|
6YKG
 | |
8SMQ
 | | Crystal Structure of the N-terminal Domain of the Cryptic Surface Protein (CD630_25440) from Clostridium difficile. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2023-04-26 | | Release date: | 2023-05-10 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Protein target highlights in CASP15: Analysis of models by structure providers.
Proteins, 91, 2023
|
|
7QB2
 | | Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2021-11-18 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
7QEC
 | | Crystal structure of SlpA - domain II, domain that is involved in the self-assembly of the S-layer from Lactobacillus amylovorus | | Descriptor: | S-layer | | Authors: | Eder, M, Dordic, A, Millan, C, Sagmeister, T, Uson, I, Pavkov-Keller, T. | | Deposit date: | 2021-12-02 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
7QEH
 | | LTA-binding domain of SlpA, the S-layer protein from Lactobacillus amylovorus | | Descriptor: | PHOSPHATE ION, S-layer | | Authors: | Eder, M, Dordic, A, Sagmeister, T, Pavkov-Keller, T. | | Deposit date: | 2021-12-03 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
7QFM
 | | Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
7QFI
 | | Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain I (aa 31-182) | | Descriptor: | CALCIUM ION, SlpX | | Authors: | Sagmeister, T, Damisch, E, Millan, C, Uson, I, Eder, M, Pavkov-Keller, T. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
7QFK
 | | Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain II, Co-Crystallization with HgCl2, Mutation Ser316Cys (aa 194-362) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Sagmeister, T, Pavkov-Keller, T, Buhlheller, C. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
