4GK6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gk6 by Molmil](/molmil-images/mine/4gk6) | |
8TQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tqg by Molmil](/molmil-images/mine/8tqg) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20419 | Descriptor: | N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-07 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
|
|
8TRY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8try by Molmil](/molmil-images/mine/8try) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20348 | Descriptor: | N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-10 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
|
|
8TQV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tqv by Molmil](/molmil-images/mine/8tqv) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20403 | Descriptor: | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-08 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
|
|
8TR4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tr4 by Molmil](/molmil-images/mine/8tr4) | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20404 | Descriptor: | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide, Polyketide synthase Pks13, SULFATE ION | Authors: | Krieger, I.V, Sacchettini, J.C. | Deposit date: | 2023-08-09 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening. Acs Infect Dis., 10, 2024
|
|
7DPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dpv by Molmil](/molmil-images/mine/7dpv) | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | Descriptor: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
|
|
7DPU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dpu by Molmil](/molmil-images/mine/7dpu) | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin | Descriptor: | 3C-like proteinase, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, GLYCEROL | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
|
|
7DPP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dpp by Molmil](/molmil-images/mine/7dpp) | SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease. Nat Commun, 12, 2021
|
|
8I91
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i91 by Molmil](/molmil-images/mine/8i91) | ACE2-SIT1 complex bound with proline | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Li, Y.N, Zhang, Y.Y, Shen, Y.P, Yan, R.H. | Deposit date: | 2023-02-06 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insight into the substrate recognition and transport mechanism of amino acid transporter complex ACE2-B 0 AT1 and ACE2-SIT1. Cell Discov, 9, 2023
|
|
8I93
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i93 by Molmil](/molmil-images/mine/8i93) | ACE2-B0AT1 complex bound with methionine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Li, Y.N, Zhang, Y.Y, Shen, Y.P, Yan, R.H. | Deposit date: | 2023-02-06 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insight into the substrate recognition and transport mechanism of amino acid transporter complex ACE2-B 0 AT1 and ACE2-SIT1. Cell Discov, 9, 2023
|
|
8I92
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i92 by Molmil](/molmil-images/mine/8i92) | ACE2-B0AT1 complex bound with glutamine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Li, Y.N, Zhang, Y.Y, Shen, Y.P, Yan, R.H. | Deposit date: | 2023-02-06 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural insight into the substrate recognition and transport mechanism of amino acid transporter complex ACE2-B 0 AT1 and ACE2-SIT1. Cell Discov, 9, 2023
|
|
8I3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i3u by Molmil](/molmil-images/mine/8i3u) | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 14B1 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 14B1, Light chain of Fab 14B1, ... | Authors: | Li, Z, Yu, F, Cao, S. | Deposit date: | 2023-01-18 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge. Signal Transduct Target Ther, 8, 2023
|
|
8I3S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i3s by Molmil](/molmil-images/mine/8i3s) | Local CryoEM structure of the SARS-CoV-2 S6P in complex with 7B3 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain od Fab 7B3, Light chain of Fab 7B3, ... | Authors: | Li, Z, Yu, F, Cao, S, ZHao, H. | Deposit date: | 2023-01-17 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Broadly neutralizing antibodies derived from the earliest COVID-19 convalescents protect mice from SARS-CoV-2 variants challenge. Signal Transduct Target Ther, 8, 2023
|
|
5WLE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wle by Molmil](/molmil-images/mine/5wle) | |
5WLF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wlf by Molmil](/molmil-images/mine/5wlf) | |
8IA7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ia7 by Molmil](/molmil-images/mine/8ia7) | Structural insights into human brain gut peptide cholecystokinin receptors | Descriptor: | CCK-8, Gastrin/cholecystokinin type B receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Ding, Y, Zhang, H, Liao, Y, Chen, L, Ji, S. | Deposit date: | 2023-02-08 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into human brain-gut peptide cholecystokinin receptors. Cell Discov, 8, 2022
|
|
7RRC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rrc by Molmil](/molmil-images/mine/7rrc) | IDO1 IN COMPLEX WITH COMPOUND 14 | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
|
|
7RRB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rrb by Molmil](/molmil-images/mine/7rrb) | IDO1 IN COMPLEX WITH COMPOUND 9 | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
|
|
6PU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pu7 by Molmil](/molmil-images/mine/6pu7) | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lesburg, C.A. | Deposit date: | 2019-07-17 | Release date: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy. Acs Med.Chem.Lett., 10, 2019
|
|
8W6V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w6v by Molmil](/molmil-images/mine/8w6v) | |
8W71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w71 by Molmil](/molmil-images/mine/8w71) | |
8IQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8iqc by Molmil](/molmil-images/mine/8iqc) | |
8IQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8iqi by Molmil](/molmil-images/mine/8iqi) | Structure of Full-Length AsfvPrimPol in Complex-Form | Descriptor: | DNA (32-MER), MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Shao, Z.W, Su, S.C, Gan, J.H. | Deposit date: | 2023-03-16 | Release date: | 2023-07-26 | Last modified: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Structures and implications of the C962R protein of African swine fever virus. Nucleic Acids Res., 51, 2023
|
|
8IQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8iqh by Molmil](/molmil-images/mine/8iqh) | |
8IQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8iqb by Molmil](/molmil-images/mine/8iqb) | |