3BYO
| X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck | Descriptor: | 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | Authors: | Huang, X. | Deposit date: | 2008-01-16 | Release date: | 2008-12-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity. J.Med.Chem., 51, 2008
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3BYS
| co-crystal structure of Lck and aminopyrimidine amide 10b | Descriptor: | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Proto-oncogene tyrosine-protein kinase LCK | Authors: | Huang, X. | Deposit date: | 2008-01-16 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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6S8N
| Cryo-EM structure of LptB2FGC in complex with lipopolysaccharide | Descriptor: | 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DODECYL-BETA-D-MALTOSIDE, Inner membrane protein yjgQ, ... | Authors: | Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H. | Deposit date: | 2019-07-10 | Release date: | 2019-09-25 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism. Nat Commun, 10, 2019
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6S8H
| Cryo-EM structure of LptB2FG in complex with LPS | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H. | Deposit date: | 2019-07-10 | Release date: | 2019-09-25 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism. Nat Commun, 10, 2019
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6P77
| 2.5 Angstrom structure of Caci_6494 from Catenulispora Acidiphila | Descriptor: | Aromatic-ring-hydroxylating dioxygenase beta subunit, GLYCEROL, TETRAETHYLENE GLYCOL, ... | Authors: | Vuksanovic, N, Silvaggi, N.R. | Deposit date: | 2019-06-05 | Release date: | 2020-06-17 | Last modified: | 2020-09-02 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Structural characterization of three noncanonical NTF2-like superfamily proteins: implications for polyketide biosynthesis. Acta Crystallogr.,Sect.F, 76, 2020
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6P7L
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1EHC
| STRUCTURE OF SIGNAL TRANSDUCTION PROTEIN CHEY | Descriptor: | CHEY, SULFATE ION | Authors: | Jiang, M, Bourret, R, Simon, M, Volz, K. | Deposit date: | 1996-03-05 | Release date: | 1997-05-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Uncoupled phosphorylation and activation in bacterial chemotaxis. The 2.3 A structure of an aspartate to lysine mutant at position 13 of CheY. J.Biol.Chem., 272, 1997
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7B17
| SARS-CoV-spike RBD bound to two neutralising nanobodies. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SARS-CoV-2 neutralizing biparatopic nanobody VE,nanobody E from Lama glama,SARS-CoV-2 neutralizing biparatopic nanobody VE,nanobody E from Lama glama, Spike protein S1 | Authors: | Hallberg, B.M, Das, H. | Deposit date: | 2020-11-23 | Release date: | 2021-02-10 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (4.01 Å) | Cite: | Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape Science, 371, 2021
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7B14
| Nanobody E bound to Spike-RBD in a localized reconstruction | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody against SARS-CoV-2, Spike protein S1 | Authors: | Hallberg, B.M, Das, H. | Deposit date: | 2020-11-23 | Release date: | 2021-04-28 | Last modified: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3.79 Å) | Cite: | Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape Science, 371, 2021
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7B18
| SARS-CoV-spike bound to two neutralising nanobodies | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody against SARS-CoV-2 VHH E, ... | Authors: | Hallberg, B.M, Das, H. | Deposit date: | 2020-11-24 | Release date: | 2021-04-28 | Method: | ELECTRON MICROSCOPY (2.62 Å) | Cite: | Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape. Science, 371, 2021
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1C4W
| 1.9 A STRUCTURE OF A-THIOPHOSPHONATE MODIFIED CHEY D57C | Descriptor: | CHEMOTAXIS PROTEIN CHEY | Authors: | Halkides, C.J, McEvoy, M.M, Matsumura, P, Volz, K, Dahlquist, F.W. | Deposit date: | 1999-09-28 | Release date: | 2000-05-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The 1.9 A resolution crystal structure of phosphono-CheY, an analogue of the active form of the response regulator, CheY. Biochemistry, 39, 2000
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6CNW
| STRUCTURE OF HUMANIZED SINGLE DOMAIN ANTIBODY SD84 | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, humanized antibody SD84h | Authors: | Luo, J, Obmolova, O. | Deposit date: | 2018-03-09 | Release date: | 2018-11-14 | Method: | X-RAY DIFFRACTION (0.92 Å) | Cite: | Universal protection against influenza infection by a multidomain antibody to influenza hemagglutinin. Science, 362, 2018
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6CNV
| INFLUENZA B/BRISBANE HEMAGGLUTININ FAB CR9115 SD84H COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CR9114 Fab heavy chain, ... | Authors: | Luo, J, Obmolova, G. | Deposit date: | 2018-03-09 | Release date: | 2018-11-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (4.1 Å) | Cite: | Universal protection against influenza infection by a multidomain antibody to influenza hemagglutinin. Science, 362, 2018
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4GH6
| Crystal structure of the PDE9A catalytic domain in complex with inhibitor 28 | Descriptor: | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide, ... | Authors: | Hou, J, Ke, H. | Deposit date: | 2012-08-07 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-Based Discovery of Highly Selective Phosphodiesterase-9A Inhibitors and Implications for Inhibitor Design. J.Med.Chem., 55, 2012
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6ZY4
| Cryo-EM structure of MlaFEDB in complex with ADP | Descriptor: | ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Dong, C.J, Dong, H.H. | Deposit date: | 2020-07-30 | Release date: | 2020-11-25 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB. Nat.Struct.Mol.Biol., 28, 2021
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6ZY3
| Cryo-EM structure of MlaFEDB in complex with phospholipid | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ... | Authors: | Dong, C.J, Dong, H.H. | Deposit date: | 2020-07-30 | Release date: | 2020-11-25 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB. Nat.Struct.Mol.Biol., 28, 2021
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6ZY9
| Cryo-EM structure of MlaFEDB in complex with AMP-PNP | Descriptor: | ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, MAGNESIUM ION, ... | Authors: | Dong, C.J, Dong, H.H. | Deposit date: | 2020-07-30 | Release date: | 2020-11-25 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB. Nat.Struct.Mol.Biol., 28, 2021
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6ZY2
| Cryo-EM structure of apo MlaFEDB | Descriptor: | ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, Toluene tolerance protein Ttg2A, ... | Authors: | Dong, C.J, Dong, H.H. | Deposit date: | 2020-07-30 | Release date: | 2020-11-25 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural insights into outer membrane asymmetry maintenance in Gram-negative bacteria by MlaFEDB. Nat.Struct.Mol.Biol., 28, 2021
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5I40
| BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-11 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.0402 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I1Q
| Second bromodomain of TAF1 bound to a pyrrolopyridone compound | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Tang, Y, Poy, F, Bellon, S.F. | Deposit date: | 2016-01-09 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I29
| TAF1(2) bound to a pyrrolopyridone compound | Descriptor: | CALCIUM ION, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Tang, Y, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-08 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I7X
| BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.1752 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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3B2W
| Crystal structure of pyrimidine amide 11 bound to Lck | Descriptor: | N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide, Proto-oncogene tyrosine-protein kinase LCK | Authors: | Huang, X. | Deposit date: | 2007-10-19 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | N-(3-(phenylcarbamoyl)arylpyrimidine)-5-carboxamides as potent and selective inhibitors of Lck: structure, synthesis and SAR. Bioorg.Med.Chem.Lett., 18, 2008
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8SD2
| Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 4 | Descriptor: | (S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kadam, R.U, Zhu, X.Y, Wilson, I.A. | Deposit date: | 2023-04-06 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry. Proc.Natl.Acad.Sci.USA, 121, 2024
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8XJJ
| Co-crystal structure of SOS-1 and a potent, selective and orally bioavailable SOS1 inhibitor RGT-018 | Descriptor: | 1,2-ETHANEDIOL, 5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile, Son of sevenless homolog 1 | Authors: | Ren, X. | Deposit date: | 2023-12-21 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of RGT-018: a Potent, Selective and Orally Bioavailable SOS1 Inhibitor for KRAS-driven Cancers. Mol.Cancer Ther., 2024
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