8C74
 
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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7SMU
 | | Crystal Structure of Consomatin-Ro1 | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol, Consomatin-Ro1 | | Authors: | Ramiro, I.B.L, Whitby, F.G, Hill, C.P, Safavi-Hemami, H, Concepcion, G.P, Olivera, B.M. | | Deposit date: | 2021-10-26 | | Release date: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Somatostatin venom analogs evolved by fish-hunting cone snails: From prey capture behavior to identifying drug leads.
Sci Adv, 8, 2022
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7PB9
 | | Crystal structure of tandem WH domains of Vps25 from Odinarchaeota | | Descriptor: | Tandem WH domains of Vps25 | | Authors: | Salzer, R, Bellini, D, Papatziamou, D, Robinson, N.P, Lowe, J. | | Deposit date: | 2021-08-01 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Asgard archaea shed light on the evolutionary origins of the eukaryotic ubiquitin-ESCRT machinery.
Nat Commun, 13, 2022
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8C6S
 | | Fragment screening hit III bound to endothiapepsin | | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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7P0F
 | | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0028125 | | Descriptor: | (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | | Authors: | Southall, S.M, Watson, S.P. | | Deposit date: | 2021-06-29 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes.
Acs Chem Neurosci, 13, 2022
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8C4N
 | | CdaA-AMP complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Diadenylate cyclase, ... | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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6ZYT
 | | Monomeric streptavidin with a conjugated biotinylated pyrrolidine | | Descriptor: | 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-((S)-pyrrolidin-3-yl)pentanamide, SULFATE ION, Streptavidin/Rhizavidin Hybrid | | Authors: | Nodling, A.R, Lipka-Lloyd, M, Tsai, Y.H, Rizkallah, P, Luk, L.Y.P, Jin, Y. | | Deposit date: | 2020-08-03 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The role of streptavidin and its variants in catalysis by biotinylated secondary amines.
Org.Biomol.Chem., 19, 2021
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8JTR
 | | Cryo-EM structure of GeoCas9-sgRNA binary complex | | Descriptor: | CRISPR-associated endonuclease Cas9, sgRNA (139-bp) | | Authors: | Shen, P.P, Liu, B.B, Li, X, Zhang, L.L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2023-06-22 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Cryo-EM structure of GeoCas9-sgRNA binary complex
To Be Published
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7OR1
 | | Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60, conformation 1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Grieben, M, Pike, A.C.W, Saward, B.G, Wang, D, Mukhopadhyay, S.M.M, Moreira, T, Chalk, R, MacLean, E.M, Marsden, B.D, Burgess-Brown, N.A, Bountra, C, Schofield, C.J, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60
TO BE PUBLISHED
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7OTE
 | | Src Kinase Domain in complex with ponatinib | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, GLYCEROL, ... | | Authors: | Soriano-Maldonado, P, Cuesta-Hernandez, H.N, Plaza-Menacho, I. | | Deposit date: | 2021-06-10 | | Release date: | 2022-06-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | An allosteric switch between the activation loop and a c-terminal palindromic phospho-motif controls c-Src function.
Nat Commun, 14, 2023
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6UAS
 | | Crystal structure of a GH128 (subgroup I) endo-beta-1,3-glucanase (E199A mutant) from Amycolatopsis mediterranei (AmGH128_I) in complex with laminaripentaose | | Descriptor: | DI(HYDROXYETHYL)ETHER, Glycoside Hydrolase, ZINC ION, ... | | Authors: | Vieira, P.S, Cabral, L, Costa, P.A.C.R, Santos, C.R, Murakami, M.T. | | Deposit date: | 2019-09-11 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family.
Nat.Chem.Biol., 16, 2020
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7OR0
 | | Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60, conformation 2 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Grieben, M, Pike, A.C.W, Saward, B.G, Wang, D, Mukhopadhyay, S.M.M, Moreira, T, Chalk, R, MacLean, E.M, Marsden, B.D, Burgess-Brown, N.A, Bountra, C, Schofield, C.J, Carpenter, E.P. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60
To Be Published
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6UAX
 | | Crystal structure of a GH128 (subgroup II) endo-beta-1,3-glucanase from Sorangium cellulosum (ScGH128_II) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Santos, C.R, Costa, P.A.C.R, Domingues, M.N, Lima, E.A, Mandelli, F, Vieira, P.S, Murakami, M.T. | | Deposit date: | 2019-09-11 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family.
Nat.Chem.Biol., 16, 2020
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5LI0
 | | 70S ribosome from Staphylococcus aureus | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Khusainov, I, Vicens, Q, Bochler, A, Grosse, F, Myasnikov, A, Menetret, J.F, Chicher, J, Marzi, S, Romby, P, Yusupova, G, Yusupov, M, Hashem, Y. | | Deposit date: | 2016-07-13 | | Release date: | 2016-12-28 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of the 70S ribosome from human pathogen Staphylococcus aureus.
Nucleic Acids Res., 44, 2016
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6RWM
 | | SIVrcm intasome in complex with bictegravir | | Descriptor: | Bictegravir, CHLORIDE ION, DNA (5'-D(*AP*AP*CP*TP*GP*GP*TP*AP*GP*AP*GP*AP*TP*TP*TP*TP*TP*CP*TP*TP*AP*GP*C)-3'), ... | | Authors: | Cherepanov, P, Nans, A, Cook, N. | | Deposit date: | 2019-06-05 | | Release date: | 2020-02-05 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | Structural basis of second-generation HIV integrase inhibitor action and viral resistance.
Science, 367, 2020
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7AAQ
 | | sugar/H+ symporter STP10 in outward occluded conformation | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, ACETATE ION, ... | | Authors: | Bavnhoej, L, Paulsen, P.A, Pedersen, B.P. | | Deposit date: | 2020-09-04 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H + symporter STP10.
Nat.Plants, 7, 2021
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6OF5
 | | The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FE (III) ION, ... | | Authors: | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P. | | Deposit date: | 2019-03-28 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis.
Eur.J.Med.Chem., 182, 2019
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7P92
 | | TmHydABC- T. maritima bifurcating hydrogenase with bridge domain up | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, Fe-hydrogenase, ... | | Authors: | Furlan, C, Chongdar, N, Gupta, P, Lubitz, W, Ogata, H, Blaza, J.N, Birrell, J.A. | | Deposit date: | 2021-07-23 | | Release date: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Elife, 11, 2022
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7P8N
 | | TmHydABC- T. maritima hydrogenase with bridge closed | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, Fe-hydrogenase, ... | | Authors: | Furlan, C, Chongdar, N, Gupta, P, Lubitz, W, Ogata, H, Blaza, J.N, Birrell, J.A. | | Deposit date: | 2021-07-23 | | Release date: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Elife, 11, 2022
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8SZ5
 | | [2T5] Self-assembling DNA motif with 5 base pairs between junctions and P32 symmetry | | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*AP*CP*CP*TP*G)-3'), DNA (5'-D(P*AP*CP*GP*AP*CP*AP*CP*TP*CP*A)-3'), DNA (5'-D(P*CP*AP*CP*GP*T)-3'), ... | | Authors: | Vecchioni, S, Janowski, J, Sha, R, Ohayon, Y.P. | | Deposit date: | 2023-05-26 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Engineering tertiary chirality in helical biopolymers.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7P91
 | | TmHydABC- T. maritima bifurcating hydrogenase with bridge domain closed | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, Fe-hydrogenase, ... | | Authors: | Furlan, C, Chongdar, N, Gupta, P, Lubitz, W, Ogata, H, Blaza, J.N, Birrell, J.A. | | Deposit date: | 2021-07-23 | | Release date: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Elife, 11, 2022
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7P5H
 | | TmHydABC- D2 map | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, Fe-hydrogenase, ... | | Authors: | Furlan, C, Chongdar, N, Gupta, P, Lubitz, W, Ogata, H, Blaza, J.N, Birrell, J.A. | | Deposit date: | 2021-07-14 | | Release date: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Elife, 11, 2022
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5LHR
 | | The catalytic domain of murine urokinase-type plasminogen activator in complex with the active site binding inhibitory nanobody Nb22 | | Descriptor: | Camelid-Derived Antibody Fragment Nb22, Urokinase-type plasminogen activator | | Authors: | Kromann-Hansen, T, Lange, E.L, Sorensen, H.P, Ghassabeh, G.H, Huang, M, Jensen, J.K, Muyldermans, S, Declerck, P.J, Andreasen, P.A. | | Deposit date: | 2016-07-12 | | Release date: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a novel conformational equilibrium in urokinase-type plasminogen activator.
Sci Rep, 7, 2017
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5LKA
 | | Crystal structure of haloalkane dehalogenase LinB 140A+143L+177W+211L mutant (LinB86) from Sphingobium japonicum UT26 at 1.3 A resolution | | Descriptor: | Haloalkane dehalogenase, THIOCYANATE ION | | Authors: | Degtjarik, O, Rezacova, P, Iermak, I, Chaloupkova, R, Damborsky, J, Kuta Smatanova, I. | | Deposit date: | 2016-07-21 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.298 Å) | | Cite: | Engineering a de novo transport tunnel.
Acs Catalysis, 2016
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