6LI4
 
 | | Crystal structure of MCR-1-S | | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION | | Authors: | Zhang, Q, Wang, M, Sun, H. | | Deposit date: | 2019-12-10 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
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6LJ6
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6LA0
 | | Crystal structure of AoRut | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoside hydrolase family 5 | | Authors: | Koseki, T, Makabe, K. | | Deposit date: | 2019-11-11 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Aspergillus oryzae Rutinosidase: Biochemical and Structural Investigation.
Appl.Environ.Microbiol., 87, 2021
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7DOG
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7D12
 | | NMR solution structures of CAG RNA-DB213 binding complex | | Descriptor: | N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium, RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*CP*UP*UP*CP*GP*GP*CP*AP*GP*CP*AP*GP*C)-3'), SODIUM ION | | Authors: | Chan, H.Y.E, Guo, P. | | Deposit date: | 2020-09-12 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | CAG RNAs induce DNA damage and apoptosis by silencing NUDT16 expression in polyglutamine degeneration.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6LIS
 | | ASFV dUTPase in complex with dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, E165R | | Authors: | Liang, R, Peng, G.Q. | | Deposit date: | 2019-12-12 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
J.Biol.Chem., 296, 2020
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6LJ8
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04134 | | Descriptor: | 1,2-ETHANEDIOL, 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid, Metallo-beta-lactamase type 2, ... | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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6LJW
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-phenylazanylbenzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LI5
 | | Crystal structure of apo-MCR-1-S | | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1 | | Authors: | Zhang, Q, Wang, M, Sun, H. | | Deposit date: | 2019-12-10 | | Release date: | 2020-09-16 | | Last modified: | 2020-10-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
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6LIP
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss0218 | | Descriptor: | (2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-12 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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6LJ3
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6LIZ
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7DJT
 | | Human SARM1 inhibitory state bounded with inhibitor dHNN | | Descriptor: | NAD(+) hydrolase SARM1, O3-methyl O5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate | | Authors: | Cai, Y, Zhang, H. | | Deposit date: | 2020-11-21 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Permeant fluorescent probes visualize the activation of SARM1 and uncover an anti-neurodegenerative drug candidate.
Elife, 10, 2021
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6LJ7
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7DHW
 | | Crystal structure of myosin-XI motor domain in complex with ADP-ALF4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Suzuki, K, Haraguchi, T, Tamanaha, M, Yoshimura, K, Imi, T, Tominaga, M, Sakayama, H, Nishiyama, T, Ito, K, Murata, T. | | Deposit date: | 2020-11-17 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of ultrafast myosin, its amino acid sequence, and structural features.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6LJO
 | | African swine fever virus dUTPase | | Descriptor: | E165R | | Authors: | Liang, R, Peng, G.Q. | | Deposit date: | 2019-12-17 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
J.Biol.Chem., 296, 2020
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6LJT
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LOX
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
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6LKX
 | | The structure of PRRSV helicase | | Descriptor: | CITRIC ACID, GLYCEROL, RNA-dependent RNA polymerase, ... | | Authors: | Shi, Y.J, Tong, X.H, Peng, G.Q. | | Deposit date: | 2019-12-20 | | Release date: | 2020-05-27 | | Last modified: | 2021-06-09 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Structural Characterization of the Helicase nsp10 Encoded by Porcine Reproductive and Respiratory Syndrome Virus.
J.Virol., 94, 2020
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7D4B
 | | Crystal structure of 4-1BB in complex with a VHH | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Wang, C. | | Deposit date: | 2020-09-23 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
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7CZD
 | | Crystal structure of PD-L1 in complex with a VHH | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Programmed cell death 1 ligand 1, ... | | Authors: | Wang, C. | | Deposit date: | 2020-09-08 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
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6LVL
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | Descriptor: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | | Deposit date: | 2020-02-04 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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7D36
 | | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | | Deposit date: | 2020-09-18 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.
Eur.J.Med.Chem., 216, 2021
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7DBN
 | | HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V/F160M:DNA:dCTP ternary complex | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2020-10-21 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Biochemical and Structural Properties of Entecavir-Resistant Hepatitis B Virus Polymerase with L180M/M204V Mutations.
J.Virol., 95, 2021
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6LYY
 | | Cryo-EM structure of the human MCT1/Basigin-2 complex in the presence of anti-cancer drug candidate AZD3965 in the outward-open conformation. | | Descriptor: | 3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione, Basigin, Monocarboxylate transporter 1 | | Authors: | Wang, N, Jiang, X, Zhang, S, Zhu, A, Yuan, Y, Lei, J, Yan, C. | | Deposit date: | 2020-02-16 | | Release date: | 2020-12-23 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of human monocarboxylate transporter 1 inhibition by anti-cancer drug candidates.
Cell, 184, 2021
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