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3CD8
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BU of 3cd8 by Molmil
X-ray Structure of c-Met with triazolopyridazine Inhibitor.
Descriptor: 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline, Hepatocyte growth factor receptor
Authors:Bellon, S.F, Albrecht, B.K, Harmange, J.-C, Bauer, D, Choquette, D, Dussault, I.
Deposit date:2008-02-26
Release date:2008-04-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase.
J.Med.Chem., 51, 2008
9NZH
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BU of 9nzh by Molmil
Crystal Structure of Amylin-NHO-18 binder complex
Descriptor: Amylin-NHO-18 Binder, Islet amyloid polypeptide, SULFATE ION
Authors:Bera, A.K, Lui, C, Kang, A, Baker, D.
Deposit date:2025-03-31
Release date:2025-05-14
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Diffusing protein binders to intrinsically disordered proteins
To Be Published
7F6H
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BU of 7f6h by Molmil
Cryo-EM structure of human bradykinin receptor BK2R in complex Gq proteins and bradykinin
Descriptor: Bradykinin, Bradykinin receptor BK2R, CHOLESTEROL, ...
Authors:Shen, J, Zhang, D, Fu, Y, Chen, A, Zhang, H.
Deposit date:2021-06-25
Release date:2022-01-05
Last modified:2025-07-02
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Cryo-EM structures of human bradykinin receptor-G q proteins complexes.
Nat Commun, 13, 2022
9N3H
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BU of 9n3h by Molmil
Crystal structure of HBV capsid with compound 18
Descriptor: Capsid protein, N-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1H-pyrrole-3-carboxamide
Authors:White, A, Lakshminarasimhan, D, Cakici, O, Suto, R.
Deposit date:2025-01-31
Release date:2025-07-02
Method:X-RAY DIFFRACTION (2.543 Å)
Cite:Discovery of VNRX-9945, a Potent, Broadly Active Capsid Assembly Modulator as a Clinical Candidate for the Treatment of Chronic Hepatitis B Virus Infection
Acs Med.Chem.Lett., 2025
7F6I
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BU of 7f6i by Molmil
Cryo-EM structure of human bradykinin receptor BK2R in complex Gq proteins and kallidin
Descriptor: Bradykinin receptor BK2R, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Shen, J, Zhang, D, Fu, Y, Chen, A, Zhang, H.
Deposit date:2021-06-25
Release date:2022-01-05
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Cryo-EM structures of human bradykinin receptor-G q proteins complexes.
Nat Commun, 13, 2022
9M2R
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BU of 9m2r by Molmil
Imidazole glycerol phosphate dehydratase from Mycobacterium tuberculosis, apo structure
Descriptor: Imidazoleglycerol-phosphate dehydratase, MANGANESE (II) ION
Authors:Raina, R, Kar, D, Singla, M, Tiwari, S, Kumari, S, Aneja, S, Kumar, V, Banerjee, S, Goyal, S, Pal, R.K, Vinothkumar, K.R, Biswal, B.K.
Deposit date:2025-02-28
Release date:2025-06-18
Method:ELECTRON MICROSCOPY (2.2 Å)
Cite:Cryo-EM structures of Mycobacterium tuberculosis imidazole glycerol phosphate dehydratase in the apo state and in the presence of small molecules.
Acta Crystallogr.,Sect.F, 2025
9M2P
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BU of 9m2p by Molmil
Imidazole glycerol phosphate dehydratase from Mycobacterium tuberculosis, apo structure
Descriptor: Imidazoleglycerol-phosphate dehydratase, MANGANESE (II) ION
Authors:Raina, R, Kar, D, Singla, M, Tiwari, S, Kumari, S, Aneja, S, Kumar, V, Banerjee, S, Goyal, S, Pal, R.K, Vinothkumar, K.R, Biswal, B.K.
Deposit date:2025-02-28
Release date:2025-06-18
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structures of Mycobacterium tuberculosis imidazole glycerol phosphate dehydratase in the apo state and in the presence of small molecules.
Acta Crystallogr.,Sect.F, 2025
9LSM
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BU of 9lsm by Molmil
The crystal structure of PDE5A with L9
Descriptor: 1-[(13~{S},15~{R})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone, MAGNESIUM ION, SULFATE ION, ...
Authors:Wu, D, Huang, Y.-Y, Luo, H.-B.
Deposit date:2025-02-04
Release date:2025-06-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Plasma metabolites-based drug design: Discovery of novel and highly selective phosphodiesterase 5 inhibitors
Chin.Chem.Lett., 2025
9QFU
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BU of 9qfu by Molmil
Human Tryptase beta-2 (hTPSB2) complexed with covalent inhibitor Compound #1
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Porta, A, Manelfi, C, Talarico, C, Beccari, A.R, Brindisi, M, Summa, V, Iaconis, D, Gobbi, M, Beeg, M.
Deposit date:2025-03-12
Release date:2025-03-26
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (1.983 Å)
Cite:Integrating Surface Plasmon Resonance and Docking Analysis for Mechanistic Insights of Tryptase Inhibitors.
Molecules, 30, 2025
9UEQ
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BU of 9ueq by Molmil
Cryo-EM structure of CT-BCCP domain of Pyruvate carboxylase from Mycobacterium tuberculosis
Descriptor: BIOTIN, OXALATE ION, Pyruvate carboxylase, ...
Authors:Singh, A, Sharma, D, Raza, M, Singh, S, Das, U.
Deposit date:2025-04-09
Release date:2025-05-14
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Cryo-EM structure of Pyruvate carboxylase from Mycobacterium tuberculosis in complex with Acetyl-CoA and ADP
To Be Published
9R74
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BU of 9r74 by Molmil
Pyrin B30.2 domain, FMF mutation I641F
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Pyrin, ...
Authors:Mittl, P, Possner, D.
Deposit date:2025-05-13
Release date:2025-06-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyrin B30.2 domain, FMF mutation I641F
To Be Published
9NYI
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BU of 9nyi by Molmil
Structure of HalA in complex with oligodeoxyadenylate
Descriptor: DNA (5'-D(*AP*AP*AP*AP*AP*A)-3'), Structure of HalA in complex with oligodeoxyadenylate
Authors:Tan, J.M.J, Melamed, S, Cofsky, J.C, Syangtan, D, Hobbs, S.J, Del Marmol, J, Jost, M, Kruse, A.C, Sorek, S, Kranzusch, P.J.
Deposit date:2025-03-27
Release date:2025-05-07
Method:ELECTRON MICROSCOPY (1.98 Å)
Cite:Structure of Hailong HalA in complex with oligodeoxyadenylate
To Be Published
7ER6
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BU of 7er6 by Molmil
Crystal structure of human Biliverdin IX-beta reductase B
Descriptor: Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
9R73
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BU of 9r73 by Molmil
Pyrin B30.2 domain, FMF mutation delta-Ile692
Descriptor: 1,2-ETHANEDIOL, Pyrin, THIOCYANATE ION
Authors:Mittl, P, Possner, D.
Deposit date:2025-05-13
Release date:2025-06-18
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Pyrin B30.2 domain, FMF mutation delta-Ile692
To Be Published
9MUK
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BU of 9muk by Molmil
RlmR 23S rRNA methyltransferase from Thermus thermophilus
Descriptor: 23S rRNA methyltransferase, CITRIC ACID
Authors:Tanouti, Y, Roovers, M, Droogmans, L, Van Elder, D, Kruys, V, Labar, G.
Deposit date:2025-01-14
Release date:2025-04-23
Last modified:2025-06-18
Method:X-RAY DIFFRACTION (1.973 Å)
Cite:Structural insight into the novel Thermus thermophilus SPOUT methyltransferase RlmR catalysing Um2552 formation in the 23S rRNA A-loop: a case of convergent evolution.
Nucleic Acids Res., 53, 2025
7ER9
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BU of 7er9 by Molmil
Crystal structure of human Biliverdin IX-beta reductase B with Febuxostat (TEI)
Descriptor: 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
7ERE
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BU of 7ere by Molmil
Crystal structure of human Biliverdin IX-beta reductase B with Pyrantel Pamoate (PPA)
Descriptor: 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
9NWB
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BU of 9nwb by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-280-5I
Descriptor: (1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, ORF1a polyprotein
Authors:Bulut, H, Hayashi, H, Hattori, S, Li, M, Das, D, Wlodawer, A, Tamamura, H, Mitsuya, H.
Deposit date:2025-03-21
Release date:2025-06-04
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Impact of Single Halogen Atom Substitutions on Potency of Inhibitors Targeting SARS-CoV-2 Main Protease
To Be Published
9NWA
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BU of 9nwa by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-277-5Cl
Descriptor: (1R,2S,5S)-N-{(1S,2S)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Bulut, H, Kuwata, N, Hayashi, H, Aoki, H, Das, D, Li, M, Wlodawer, A, Misumi, S, Tamamura, H, Mitsuya, H.
Deposit date:2025-03-21
Release date:2025-06-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Impact of Single Halogen Atom Substitutions on Potency of Inhibitors Targeting SARS-CoV-2 Main Protease
To Be Published
7ERC
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BU of 7erc by Molmil
Crystal structure of human Biliverdin IX-beta reductase B with Deferasirox (ICL)
Descriptor: 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
9L3T
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BU of 9l3t by Molmil
PPARgamma Ligand binding domain in complex with piperine
Descriptor: (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one, Peroxisome proliferator-activated receptor gamma
Authors:Egawa, D, Ishida, H, Katakawa, K.
Deposit date:2024-12-19
Release date:2025-04-16
Last modified:2025-05-07
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Molecular interactions between piperine and peroxisome proliferator-activated receptor gamma ligand-binding domain revealed using co-crystallization studies.
Acta Crystallogr.,Sect.F, 81, 2025
9UBG
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BU of 9ubg by Molmil
Cryo-EM structure of Pyruvate carboxylase from Mycobacterium tuberculosis in complex with Acetyl-CoA and ADP
Descriptor: ACETYL COENZYME *A, ADENOSINE-5'-DIPHOSPHATE, Pyruvate carboxylase, ...
Authors:Singh, A, Sharma, D, Raza, M, Singh, S, Das, U.
Deposit date:2025-04-03
Release date:2025-05-07
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Cryo-EM structure of Pyruvate carboxylase from Mycobacterium tuberculosis in complex with Acetyl-CoA and ADP
To Be Published
7ER7
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BU of 7er7 by Molmil
Crystal structure of hyman Biliverdin IX-beta reductase B with Tamibarotene (A80)
Descriptor: 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
7ERD
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BU of 7erd by Molmil
Crystal structure of human Biliverdin IX-beta reductase B with Flunixin Meglumin (FMG)
Descriptor: 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022
7ER8
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BU of 7er8 by Molmil
Crystal structure of human Biliverdin IX-beta reductase B with Sulfasalazine (SAS)
Descriptor: 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID, Flavin reductase (NADPH), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Griesinger, C, Lee, D, Ryu, K.S, Kim, M, Ha, J.H.
Deposit date:2021-05-06
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
J.Med.Chem., 65, 2022

238582

건을2025-07-09부터공개중

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