5WC7
| CypA Mutant - I97V S99T C115S | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | Authors: | Fraser, J.S. | Deposit date: | 2017-06-29 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Rescue of conformational dynamics in enzyme catalysis by directed evolution. Nat Commun, 9, 2018
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6U25
| CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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6U9N
| MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2019-09-09 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6U9R
| MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2019-09-09 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6UBF
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6U9M
| MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2019-09-09 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6L42
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4M37
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4LY9
| Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate | Descriptor: | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | Authors: | Jordan, S.R. | Deposit date: | 2013-07-30 | Release date: | 2013-11-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors. Nature, 504, 2013
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7OO7
| KRasG12C ligand complex | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-05-26 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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6WJ5
| Structure of human TRPA1 in complex with inhibitor GDC-0334 | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | Deposit date: | 2020-04-11 | Release date: | 2021-02-17 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment. J.Exp.Med., 218, 2021
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6KOE
| X-ray Structure of the proton-pumping cytochrome aa3-600 menaquinol oxidase from Bacillus subtilis | Descriptor: | 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE, AA3-600 quinol oxidase subunit I, AA3-600 quinol oxidase subunit IIII, ... | Authors: | Xu, J, Ding, Z, Liu, B, Li, J, Gennis, R.B, Zhu, J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Structure of the cytochromeaa3-600 heme-copper menaquinol oxidase bound to inhibitor HQNO shows TM0 is part of the quinol binding site. Proc.Natl.Acad.Sci.USA, 117, 2020
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6KOC
| X-ray Structure of the proton-pumping cytochrome aa3-600 menaquinol oxidase from Bacillus subtilis complexed with 3-iodo-N-oxo-2-heptyl-4-hydroxyquinoline | Descriptor: | 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one, AA3-600 quinol oxidase subunit I, AA3-600 quinol oxidase subunit IIII, ... | Authors: | Xu, J, Ding, Z, Liu, B, Li, J, Gennis, R.B, Zhu, J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structure of the cytochromeaa3-600 heme-copper menaquinol oxidase bound to inhibitor HQNO shows TM0 is part of the quinol binding site. Proc.Natl.Acad.Sci.USA, 117, 2020
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6KOB
| X-ray Structure of the proton-pumping cytochrome aa3-600 menaquinol oxidase from Bacillus subtilis | Descriptor: | AA3-600 quinol oxidase subunit I, AA3-600 quinol oxidase subunit IIII, AA3-600 quinol oxidase subunit IV,Quinol oxidase subunit 4, ... | Authors: | Xu, J, Ding, Z, Liu, B, Li, J, Gennis, R.B, Zhu, J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structure of the cytochromeaa3-600 heme-copper menaquinol oxidase bound to inhibitor HQNO shows TM0 is part of the quinol binding site. Proc.Natl.Acad.Sci.USA, 117, 2020
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8JLP
| Ralmitaront(RO-6889450)-bound hTAAR1-Gs protein complex | Descriptor: | 5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide, Gs, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLK
| Ulotaront(SEP-363856)-bound mTAAR1-Gs protein complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-10-09 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLQ
| Fenoldopam-bound hTAAR1-Gs protein complex | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLN
| T1AM-bound hTAAR1-Gs protein complex | Descriptor: | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLJ
| T1AM-bound mTAAR1-Gs protein complex | Descriptor: | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLO
| Ulotaront(SEP-363856)-bound hTAAR1-Gs protein complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8JLR
| A77636-bound hTAAR1-Gs protein complex | Descriptor: | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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8F1G
| Crystal structure of human WDR5 in complex with compound WM662 | Descriptor: | (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid, GLYCEROL, SULFATE ION, ... | Authors: | Liu, H. | Deposit date: | 2022-11-05 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery of Potent Small-Molecule Inhibitors of WDR5-MYC Interaction. Acs Chem.Biol., 18, 2023
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7XHQ
| Small-molecule Allosteric Regulation Mechanism of SHP2 | Descriptor: | 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Luo, Y, Zhu, J, Yu, K, Liu, B. | Deposit date: | 2022-04-09 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of the SHP2 allosteric inhibitor 2-((3R,4R)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2,3-dichlorophenyl)-3-methylpyrrolo[2,1-f][1,2,4] triazin-4(3H)-one. J Enzyme Inhib Med Chem, 38, 2023
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8U2A
| Crystal structure of NanI in complex with Neu5,9Ac | Descriptor: | 1,2-ETHANEDIOL, 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, Exo-alpha-sialidase, ... | Authors: | Medley, B.J, Boraston, A.B. | Deposit date: | 2023-09-05 | Release date: | 2024-09-04 | Last modified: | 2024-09-25 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A "terminal" case of glycan catabolism: structural and enzymatic characterization of the sialidases of Clostridium perfringens. J.Biol.Chem., 2024
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8UB5
| The Apo NanH structure from Clostridium perfringens | Descriptor: | 1,2-ETHANEDIOL, ACETYL GROUP, Sialidase | Authors: | Medley, B.J, Boraston, A.B. | Deposit date: | 2023-09-22 | Release date: | 2024-09-04 | Last modified: | 2024-09-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A "terminal" case of glycan catabolism: structural and enzymatic characterization of the sialidases of Clostridium perfringens. J.Biol.Chem., 2024
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