5EU2
 
 | | Crystal structure of murine neuroglobin mutant V101F at ambient pressure | | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Colloc'h, N, Girard, E, Vallone, B, Prange, T. | | Deposit date: | 2015-11-18 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography.
Sci Rep, 7, 2017
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8PAV
 | | Crystal structure of MST1 with a MAP4K1 SMOL inhibitor | | Descriptor: | 1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, GLYCEROL, ... | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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6GMF
 | | Structure of Cytochrome P450 CYP109Q5 from Chondromyces apiculatus | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 hydroxylase | | Authors: | Grogan, G, Dubiel, P, Sharma, M, Klenk, J, Hauer, B. | | Deposit date: | 2018-05-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Characterization and structure-guided engineering of the novel versatile terpene monooxygenase CYP109Q5 from Chondromyces apiculatus DSM436.
Microb Biotechnol, 12, 2019
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6Z4Q
 | | Crystal structure of the neurotensin receptor 1 in complex with the small-molecule inverse agonist SR142948A | | Descriptor: | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid, Neurotensin receptor type 1,Neurotensin receptor type 1,DARPin | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-05-25 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.923 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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8PAU
 | | Crystal structure of MAP4K1 with a SMOL inhibitor | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, [(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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5F3H
 | | Structure of myostatin in complex with humanized RK35 antibody | | Descriptor: | Growth/differentiation factor 8, humanized RK35 antibody heavy chain, humanized RK35 antibody light chain | | Authors: | Parris, K.D, Mosyak, L. | | Deposit date: | 2015-12-02 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Beyond CDR-grafting: Structure-guided humanization of framework and CDR regions of an anti-myostatin antibody.
Mabs, 8, 2016
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6GN1
 | | Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 | | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | | Authors: | Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D. | | Deposit date: | 2018-05-29 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6ZIN
 | | Crystal structure of the neurotensin receptor 1 in complex with the small molecule inverse agonist SR48692 | | Descriptor: | 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid, Neurotensin receptor type 1,DARPin,HRV 3C protease recognition sequence | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-06-26 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.639 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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6Z8N
 | | Crystal structure of the neurotensin receptor 1 in complex with the small-molecule full agonist SRI-9829 | | Descriptor: | (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid, Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1) | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-06-02 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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6YVR
 | | Crystal structure of the neurotensin receptor 1 in complex with the peptide full agonist NTS8-13 | | Descriptor: | Neurotensin receptor type 1,Neurotensin receptor type 1,DARPin crystallisation chaperone, neurotensin NTS8-13 (full agonist), nonyl beta-D-glucopyranoside | | Authors: | Deluigi, M, Merklinger, L, Hilge, M, Ernst, P, Klipp, A, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-04-28 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.458 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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4PZZ
 | | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, GUANOSINE-5'-DIPHOSPHATE, K-Ras, ... | | Authors: | Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W. | | Deposit date: | 2014-03-31 | | Release date: | 2014-09-10 | | Method: | X-RAY DIFFRACTION (1.403 Å) | | Cite: | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
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4QAO
 | | Lysine-ligated cytochrome c with F82H | | Descriptor: | Cytochrome c iso-1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Amacher, J.F, Zhu, M.Q, Zhong, F, Pletneva, E.K, Madden, D.R. | | Deposit date: | 2014-05-05 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Understanding PDZ Affinity and Selectivity: All Residues Considered
Thesis, 2014
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6Z4S
 | | Crystal structure of the neurotensin receptor 1 (NTSR1-H4bmx) in complex with the small molecule inverse agonist SR48692 | | Descriptor: | 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid, Neurotensin receptor type 1,DARPin,HRV 3C protease recognition sequence | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-05-25 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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6ZIL
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6Z66
 | | Crystal structure of apo-state neurotensin receptor 1 | | Descriptor: | Neurotensin receptor type 1,Neurotensin receptor type 1,DARPin | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-05-27 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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6ZA8
 | | Crystal structure of the neurotensin receptor 1 in complex with the small-molecule partial agonist RTI-3a | | Descriptor: | (2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid, Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1),Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1) | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-06-05 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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6Z4V
 | | Crystal structure of the neurotensin receptor 1 (NTSR1-H4bmx) in complex with NTS8-13 | | Descriptor: | ARG-PRO-TYR-ILE-LEU, Neurotensin receptor type 1,Neurotensin receptor type 1,DARPin | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-05-25 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.595 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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5EZZ
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine | | Descriptor: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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6TLA
 | | CRYSTAL STRUCTURE OF LECTIN-LIKE OX-LDL RECEPTOR 1 (C 1 2 1) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Oxidized low-density lipoprotein receptor 1 | | Authors: | Nar, H, Fiegen, D, Schnapp, G. | | Deposit date: | 2019-12-02 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | A small-molecule inhibitor of lectin-like oxidized LDL receptor-1 acts by stabilizing an inactive receptor tetramer state
Commun Chem, 2020
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6GQX
 | | KRAS-169 Q61H GPPNHP + CH-2 | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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4QEQ
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6TLV
 | | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5-BROMOBENZOTRIAZOLE | | Descriptor: | 6-bromanyl-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2019-12-03 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2.
J.Phys.Chem.B, 125, 2021
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4QF8
 | | Crystal Structure of the Complex of Phospholipase A2 with Spermidine at 1.65 A Resolution | | Descriptor: | Phospholipase A2 VRV-PL-VIIIa, SPERMIDINE, SULFATE ION | | Authors: | Shukla, P.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2014-05-20 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structures and binding studies of the complexes of phospholipase A2 with five inhibitors
Biochim.Biophys.Acta, 1854, 2015
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6TLO
 | | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6-TRIBROMOBENZOTRIAZOLE | | Descriptor: | 5,6,7-tris(bromanyl)-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | | Deposit date: | 2019-12-03 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2.
J.Phys.Chem.B, 125, 2021
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8PAS
 | | Crystal structure of MAP4K1 with a SMOL inhibitor | | Descriptor: | 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
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