9BN9
 
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9BN8
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9BLG
 | | Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with PF-07284892 | | Descriptor: | (1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Bester, S.M, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-04-30 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | SHP2 Inhibition Sensitizes Diverse Oncogene-Addicted Solid Tumors to Re-treatment with Targeted Therapy.
Cancer Discov, 13, 2023
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9BKY
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9BKO
 | | DHODH in complex with Ligand 26 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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9BKN
 | | DHODH in complex with Ligand 16 | | Descriptor: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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9BKM
 | | DHODH in complex with Ligand 10 | | Descriptor: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 2024
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9BK3
 | | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) | | Descriptor: | (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
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9BK2
 | | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | | Descriptor: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2024-04-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Eur.J.Med.Chem., 275, 2024
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9BFY
 | | Tri-complex of Compound-12, KRAS G12C, and CypA | | Descriptor: | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Tri-complex of Compound-12, KRAS G12C, and CypA
To be published
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9BFT
 | | Cryo-EM co-structure of AcrB with CU244 | | Descriptor: | (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Multidrug efflux pump subunit AcrB | | Authors: | Su, C.C. | | Deposit date: | 2024-04-18 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BFN
 | | Cryo-EM co-structure of AcrB with the CU232 efflux pump inhibitor | | Descriptor: | (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Multidrug efflux pump subunit AcrB | | Authors: | Su, C.C. | | Deposit date: | 2024-04-18 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BFM
 | | Cryo-EM co-structure of AcrB with the EPM35 efflux pump inhibitor | | Descriptor: | (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol, Multidrug efflux pump subunit AcrB | | Authors: | Su, C.C. | | Deposit date: | 2024-04-18 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BFH
 | | Cryo-EM co-structure of AcrB with the CU032 efflux pump inhibitor | | Descriptor: | (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol, Multidrug efflux pump subunit AcrB | | Authors: | Su, C.C. | | Deposit date: | 2024-04-17 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.62 Å) | | Cite: | Bacterial efflux pump modulators prevent bacterial growth in macrophages and under broth conditions that mimic the host environment.
mBio, 14, 2023
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9BEI
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9BDX
 | | NF-kappaB RelA homo-dimer bound to CG-centric kappaB DNA | | Descriptor: | DNA (5'-D(*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*GP*TP*TP*CP*CP*CP*AP*GP*T)-3'), DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*CP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), Transcription factor p65 | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BDW
 | | NF-kappaB RelA homo-dimer bound to GC-centric kappaB DNA | | Descriptor: | DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), DNA (5'-D(P*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*AP*GP*T)-3'), SULFATE ION, ... | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V, Huang, D, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BDV
 | | NF-kappaB RelA homo-dimer bound to TA-centric kappaB DNA | | Descriptor: | DNA (5'-D(*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*GP*T)-3'), DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), SULFATE ION, ... | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BDU
 | | NF-kappaB RelA homo-dimer bound to AT-centric kappaB DNA | | Descriptor: | DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*AP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), DNA (5'-D(P*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*TP*TP*TP*CP*CP*CP*AP*GP*T)-3'), SULFATE ION, ... | | Authors: | Biswas, T, Huang, D, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BD3
 | | Structure of the MAGEA4 MHD-RAD18 R6BD Complex | | Descriptor: | E3 ubiquitin-protein ligase RAD18, Melanoma antigen A 4 | | Authors: | Forker, K, Zhou, P. | | Deposit date: | 2024-04-10 | | Release date: | 2024-06-05 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Crystal structure of MAGEA4 MHD-RAD18 R6BD reveals a flipped binding mode compared to AlphaFold2 prediction.
Embo J., 2024
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9BCB
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9BC4
 | | Transglutaminase 2 - Intermediate State | | Descriptor: | CALCIUM ION, GLYCEROL, HB-225 (gluten peptidomimetic TG2 inhibitor), ... | | Authors: | Sewa, A.S, Mathews, I.I, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural and Mechanistic Analysis of Ca2+ Dependent Regulation of Transglutaminase 2 Activity using a Ca2+ Bound Intermediate State
Proc.Natl.Acad.Sci.USA, 2024
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9BC3
 | | Transglutaminase 2 - Alternate state | | Descriptor: | CALCIUM ION, HB-225 (gluten peptidomimetic TG2 inhibitor), Protein-glutamine gamma-glutamyltransferase 2 | | Authors: | Mathews, I.I, Sewa, A.S, Khosla, C. | | Deposit date: | 2024-04-07 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structural and Mechanistic Analysis of Ca2+ Dependent Regulation of Transglutaminase 2 Activity using a Ca2+ Bound Intermediate State
Proc.Natl.Acad.Sci.USA, 2024
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9BBB
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2024-04-05 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir
to be published
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9B71
 | | Cryo-EM structure of MraY in complex with analogue 3 | | Descriptor: | (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid, MraYAA Nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase | | Authors: | Hao, A, Lee, S.-Y. | | Deposit date: | 2024-03-26 | | Release date: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Development of a natural product optimization strategy for inhibitors against MraY, a promising antibacterial target.
Nat Commun, 15, 2024
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