4P15
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p15 by Molmil](/molmil-images/mine/4p15) | Structure of the ClpC N-terminal domain from an alkaliphilic Bacillus lehensis G1 species | Descriptor: | Bacillus lehensis ClpC N-terminal domain, SULFATE ION | Authors: | Rashid, S.A, Littler, D.R, Illias, R.M, Murad, A.M.A, Rossjohn, J, Beddoe, T, Mahadi, N.M. | Deposit date: | 2014-01-31 | Release date: | 2014-07-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure of the ClpC N-terminal domain at 1.85 Angstroms resolution from an alkaliphilic Bacillus lehensis G1 species To Be Published
|
|
7T6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t6i by Molmil](/molmil-images/mine/7t6i) | Crystal structure of HLA-DP1 in complex with pp65 peptide in reverse orientation | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | Authors: | Lim, J.J, Reid, H, Rossjohn, J. | Deposit date: | 2021-12-13 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Human T cells recognize HLA-DP-bound peptides in two orientations. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7U6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u6z by Molmil](/molmil-images/mine/7u6z) | Pertussis toxin E129D NAD | Descriptor: | IODIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pertussis toxin subunit 1 | Authors: | Littler, D.R, Beddoe, T, Pulliainen, A, Rossjohn, J. | Deposit date: | 2022-03-06 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.30002 Å) | Cite: | Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity. J.Biol.Chem., 298, 2022
|
|
8SOS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sos by Molmil](/molmil-images/mine/8sos) | |
7MX4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mx4 by Molmil](/molmil-images/mine/7mx4) | CD1c with antigen analogue 1 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-18 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
|
|
7MXF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mxf by Molmil](/molmil-images/mine/7mxf) | CD1c with antigen analogue 2 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
|
|
7MXH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mxh by Molmil](/molmil-images/mine/7mxh) | CD1c with antigen analogue 3 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
|
|
7R75
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r75 by Molmil](/molmil-images/mine/7r75) | Structure of human SHP2 in complex with compound 16 | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
|
|
7R7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r7d by Molmil](/molmil-images/mine/7r7d) | Structure of human SHP2 in complex with compound 22 | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
|
|
8SHI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8shi by Molmil](/molmil-images/mine/8shi) | Valpha3S1 Vbeta13S1 HLA C 0602 VRSRRCLRL | Descriptor: | Beta-2-microglobulin, MHC class I antigen (Fragment), T cell receptor alpha, ... | Authors: | Littler, D.R, Anand, S, Vivian, J.P, Rossjohn, J. | Deposit date: | 2023-04-14 | Release date: | 2023-06-28 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (2.90001726 Å) | Cite: | Complimentary electrostatics dominate T-cell receptor binding to a psoriasis-associated peptide antigen presented by human leukocyte antigen C∗06:02. J.Biol.Chem., 299, 2023
|
|
7N3K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n3k by Molmil](/molmil-images/mine/7n3k) | Oridonin-bound SARS-CoV-2 Nsp9 | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, Non-structural protein 9, SULFATE ION | Authors: | Littler, D.R, Gully, B.S, Rossjohn, J. | Deposit date: | 2021-06-01 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A natural product compound inhibits coronaviral replication in vitro by binding to the conserved Nsp9 SARS-CoV-2 protein. J.Biol.Chem., 297, 2021
|
|
7R7L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r7l by Molmil](/molmil-images/mine/7r7l) | Structure of human SHP2 in complex with compound 30 | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
|
|
7R7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r7i by Molmil](/molmil-images/mine/7r7i) | Structure of human SHP2 in complex with compound 27 | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
|
|
7ZQK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zqk by Molmil](/molmil-images/mine/7zqk) | Crystal structure of photosynthetic glyceraldehyde-3-phosphate dehydrogenase from Chlamydomonas reinhardtii (CrGAPA) complexed with NAD+ | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase A, chloroplastic, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Fermani, S, Zaffagnini, M, Lemaire, S.D, Falini, G, Fanti, S, Rossi, J. | Deposit date: | 2022-04-30 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural snapshots of nitrosoglutathione binding and reactivity underlying S-nitrosylation of photosynthetic GAPDH. Redox Biol, 54, 2022
|
|
8DQU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dqu by Molmil](/molmil-images/mine/8dqu) | Nanobody bound SARS-CoV-2 Nsp9 | Descriptor: | Nanobody, Non-structural protein 9 | Authors: | Littler, D.R, Gully, B.S, Rossjohn, J. | Deposit date: | 2022-07-20 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.45003176 Å) | Cite: | Inside-out: Antibody-binding reveals potential folding hinge-points within the SARS-CoV-2 replication co-factor nsp9. Plos One, 18, 2023
|
|
8DV3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dv3 by Molmil](/molmil-images/mine/8dv3) | Crystal structure of human CD1b presenting Phosphatidylinositol C34:1 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Farquhar, R, Rossjohn, J, Shahine, A. | Deposit date: | 2022-07-28 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | alpha beta T-cell receptor recognition of self-phosphatidylinositol presented by CD1b. J.Biol.Chem., 299, 2023
|
|
8DV4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dv4 by Molmil](/molmil-images/mine/8dv4) | Crystal structure of the BC8B TCR-CD1b-PI complex | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Farquhar, R, Rossjohn, J, Shahine, A. | Deposit date: | 2022-07-28 | Release date: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | alpha beta T-cell receptor recognition of self-phosphatidylinositol presented by CD1b. J.Biol.Chem., 299, 2023
|
|
7RDV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rdv by Molmil](/molmil-images/mine/7rdv) | |
7SKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ski by Molmil](/molmil-images/mine/7ski) | Pertussis toxin in complex with PJ34 | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Pertussis toxin subunit 1 | Authors: | Littler, D.R, Beddoe, T, Pulliainen, A, Rossjohn, J. | Deposit date: | 2021-10-20 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.09912443 Å) | Cite: | Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity. J.Biol.Chem., 298, 2022
|
|
7SKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sky by Molmil](/molmil-images/mine/7sky) | Pertussis toxin S1 bound to NAD+ | Descriptor: | IODIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pertussis toxin subunit 1 | Authors: | Littler, D.R, Beddoe, T, Pulliainen, A, Rossjohn, J. | Deposit date: | 2021-10-21 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.37000132 Å) | Cite: | Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity. J.Biol.Chem., 298, 2022
|
|
7SKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7skk by Molmil](/molmil-images/mine/7skk) | pertussis toxin in complex with ADPR and Nicotinamide | Descriptor: | NICOTINAMIDE, Pertussis toxin subunit 1, SULFATE ION, ... | Authors: | Littler, D.R, Beddoe, T, Pulliainen, A, Rossjohn, J. | Deposit date: | 2021-10-21 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65000772 Å) | Cite: | Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity. J.Biol.Chem., 298, 2022
|
|
7SH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sh4 by Molmil](/molmil-images/mine/7sh4) | CD1a-phosphatidylglycerol binary structure | Descriptor: | (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Wegrecki, M, Rossjohn, J. | Deposit date: | 2021-10-07 | Release date: | 2022-10-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Staphylococcal phosphatidylglycerol antigens activate human T cells via CD1a. Nat.Immunol., 24, 2023
|
|
8EMI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8emi by Molmil](/molmil-images/mine/8emi) | |
8EMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8emg by Molmil](/molmil-images/mine/8emg) | |
8ENH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8enh by Molmil](/molmil-images/mine/8enh) | |