4CRF
 
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | CHLORIDE ION, Coagulation factor XIa light chain, GLYCEROL, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRG
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, COAGULATION FACTOR XI, GLYCEROL, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CR5
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 6-chloroquinolin-2(1H)-one, COAGULATION FACTOR XIA, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-25 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRC
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRD
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRB
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRA
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CR9
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 4-methylquinoline-2,6-diamine, COAGULATION FACTOR XI, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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4CRE
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | 6-chloro-4-methyl-1H-quinolin-2-one, COAGULATION FACTOR XI, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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1YJO
 | | Structure of NNQQNY from yeast prion Sup35 with zinc acetate | | Descriptor: | ACETIC ACID, Eukaryotic peptide chain release factor GTP-binding subunit, ZINC ION | | Authors: | Nelson, R, Sawaya, M.R, Balbirnie, M, Madsen, A.O, Riekel, C, Grothe, R, Eisenberg, D. | | Deposit date: | 2005-01-15 | | Release date: | 2005-06-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of the cross-beta spine of amyloid-like fibrils.
Nature, 435, 2005
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1YJP
 | | Structure of GNNQQNY from yeast prion Sup35 | | Descriptor: | Eukaryotic peptide chain release factor GTP-binding subunit | | Authors: | Nelson, R, Sawaya, M.R, Balbirnie, M, Madsen, A.O, Riekel, C, Grothe, R, Eisenberg, D. | | Deposit date: | 2005-01-15 | | Release date: | 2005-06-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the cross-beta spine of amyloid-like fibrils.
Nature, 435, 2005
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1EWF
 | | THE 1.7 ANGSTROM CRYSTAL STRUCTURE OF BPI | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, BACTERICIDAL/PERMEABILITY-INCREASING PROTEIN | | Authors: | Kleiger, G, Beamer, L.J, Grothe, R, Mallick, P, Eisenberg, D. | | Deposit date: | 2000-04-25 | | Release date: | 2000-06-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The 1.7 A crystal structure of BPI: a study of how two dissimilar amino acid sequences can adopt the same fold.
J.Mol.Biol., 299, 2000
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6O54
 | | Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 (D25N) | | Descriptor: | CHLORIDE ION, HIV-1 protease | | Authors: | Wang, Y.-F, Brothers, R, Agniswamy, J, Weber, I.T. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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5NMZ
 | | human Neurturin (97-197) | | Descriptor: | GLYCEROL, Neurturin | | Authors: | Bigalke, J.M, Sandmark, J, Roth, R. | | Deposit date: | 2017-04-07 | | Release date: | 2018-02-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and biophysical characterization of the human full-length neurturin-GFRa2 complex: A role for heparan sulfate in signaling.
J. Biol. Chem., 293, 2018
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5MR5
 | | Ligand-receptor complex. | | Descriptor: | GDNF family receptor alpha-2, GLYCEROL, Neurturin, ... | | Authors: | Sandmark, J, Oster, L, Aagaard, A, Roth, R, Dahl, G. | | Deposit date: | 2016-12-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and biophysical characterization of the human full-length neurturin-GFRa2 complex: A role for heparan sulfate in signaling.
J. Biol. Chem., 293, 2018
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9R0V
 | | CutC IN COMPLEX WITH Inhibitor | | Descriptor: | (3~{R})-3-(2-chloranylethynyl)-1-azabicyclo[2.2.2]octan-3-ol, Choline trimethylamine-lyase | | Authors: | Petersen, J. | | Deposit date: | 2025-04-24 | | Release date: | 2026-02-11 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.341 Å) | | Cite: | Discovery of a Highly Potent and Selective Small-Molecule Inhibitor of In Vivo Anaerobic Choline Metabolism by Human Gut Bacteria.
J.Med.Chem., 69, 2026
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9HTB
 | | CutC in complex with inhibitor2 | | Descriptor: | (3~{R})-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol, Choline trimethylamine-lyase, PHOSPHATE ION | | Authors: | Petersen, J. | | Deposit date: | 2024-12-19 | | Release date: | 2026-01-14 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.584 Å) | | Cite: | Discovery of a Highly Potent and Selective Small-Molecule Inhibitor of In Vivo Anaerobic Choline Metabolism by Human Gut Bacteria.
J.Med.Chem., 69, 2026
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9HT9
 | | CutC in complex with inhibitor1 | | Descriptor: | (3~{S})-1-azabicyclo[2.2.2]octan-3-ol, Choline trimethylamine-lyase | | Authors: | Petersen, J. | | Deposit date: | 2024-12-19 | | Release date: | 2026-01-14 | | Last modified: | 2026-02-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of a Highly Potent and Selective Small-Molecule Inhibitor of In Vivo Anaerobic Choline Metabolism by Human Gut Bacteria.
J.Med.Chem., 69, 2026
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6GL7
 | | Neurturin-GFRa2-RET extracellular complex | | Descriptor: | GDNF family receptor alpha-2, Neurturin, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Bigalke, J.M, Aibara, S, Sandmark, J, Amunts, A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-08-14 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Cryo-EM structure of the activated RET signaling complex reveals the importance of its cysteine-rich domain.
Sci Adv, 5, 2019
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7MBR
 | | Cryo-EM structure of zebrafish TRPM5 in the presence of 6 uM calcium (apo state) | | Descriptor: | (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruan, Z, Lu, W, Du, J, Haley, E. | | Deposit date: | 2021-04-01 | | Release date: | 2021-07-07 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structures of the TRPM5 channel elucidate mechanisms of activation and inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7MBS
 | | Cryo-EM structure of zebrafish TRPM5 in the presence of 6 uM calcium (open state) | | Descriptor: | (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruan, Z, Lu, W, Du, J, Haley, E. | | Deposit date: | 2021-04-01 | | Release date: | 2021-07-07 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structures of the TRPM5 channel elucidate mechanisms of activation and inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7MBT
 | | Cryo-EM structure of zebrafish TRPM5 E337A mutant in the presence of 5 mM calcium (low calcium occupancy in the transmembrane domain) | | Descriptor: | (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruan, Z, Lu, W, Du, J, Haley, E. | | Deposit date: | 2021-04-01 | | Release date: | 2021-07-07 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY | | Cite: | Structures of the TRPM5 channel elucidate mechanisms of activation and inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7MBQ
 | | Cryo-EM structure of zebrafish TRPM5 in the presence of 5 mM calcium | | Descriptor: | (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruan, Z, Lu, W, Du, J, Haley, E. | | Deposit date: | 2021-04-01 | | Release date: | 2021-07-07 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structures of the TRPM5 channel elucidate mechanisms of activation and inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7MBU
 | | Cryo-EM structure of zebrafish TRPM5 E337A mutant in the presence of 5 mM calcium (high calcium occupancy in the transmembrane domain) | | Descriptor: | (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruan, Z, Lu, W, Du, J, Haley, E. | | Deposit date: | 2021-04-01 | | Release date: | 2021-07-07 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY | | Cite: | Structures of the TRPM5 channel elucidate mechanisms of activation and inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7MBV
 | | Cryo-EM structure of zebrafish TRPM5 in the presence of 5 mM calcium and 0.5 mM NDNA | | Descriptor: | (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruan, Z, Lu, W, Du, J, Haley, E. | | Deposit date: | 2021-04-01 | | Release date: | 2021-07-07 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structures of the TRPM5 channel elucidate mechanisms of activation and inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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