10KT
Crystal structure of A2A adenosine receptor A2AR-bRIL in complex with Compound50
This is a non-PDB format compatible entry.
Summary for 10KT
| Entry DOI | 10.2210/pdb10kt/pdb |
| Descriptor | Adenosine receptor A2a,Soluble cytochrome b562, SODIUM ION, (4%{S})-2-[(3%{R},6%{S})-1-(1-ethyl-1%{H}-pyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy[1,2,4]triazolo[1,5-%{c}]quinazolin-5-amine, ... (9 entities in total) |
| Functional Keywords | class a gpcr, antagonist, membrane protein |
| Biological source | Homo sapiens (human) More |
| Total number of polymer chains | 1 |
| Total formula weight | 57257.28 |
| Authors | |
| Primary citation | Zhang, Y.,Hennessy, E.,Larsen, M.A.,Hao, J.,Pan, J.,Mansoor, U.F.,Sather, A.,Brill, Z.G.,Rico, L.,Swaminathan, U.,Moreno, J.,Vara, B.A.,Ranganath, S.,Palmieri, A.,Ogunbodede, O.,Barry, E.R.,Hinton, M.C.,Daublain, P.,Gupta, P.,Chatterjee, M.,Rottey, S.,Presland, J.,Hill, A.D.,Dewey, W.J.,Schneider, S.E.,Ciaccio, P.J.,Otte, K.M.,Rindgen, D.,Tatosian, D.,Turnbull, B.W.H.,Silverman, S.M.,Chobanian, H.,Krishnamurthy, H.,Pang, L.,Wnek, R.,Afshar, R.,Crowley, S.,Miller, A.,O'Neil, J.,Chrencik, J.,Plummer, C.W.,Ali, A.,Cumming, J.,DeMong, D.E. Discovery of MK-1088 as a Potent A 2A /A 2B Adenosine Receptor Dual-Antagonist for Cancer Immunotherapy. J.Med.Chem., 2026 Cited by PubMed Abstract: Immune cells expressing the adenosine A receptor (AR) and A receptor (AR) present in an adenosine-rich tumor microenvironment have suppressed effector functions, such as proinflammatory cytokine release, antigen presentation, and others, making them inert to cancer cells. Simultaneous blockade of the downstream effects mediated by both receptor subtypes with a dual inhibitor has the potential to reverse adenosine-mediated suppression of tumor immune surveillance as either a single-agent treatment or in combination with other immunotherapy agents such as anti-PD-1/PD-L1 monoclonal antibodies. This publication describes the discovery and optimization of a novel series of potent and selective dual AR/AR antagonists, resulting in compound () being identified for progression to human clinical studies. PubMed: 42084562DOI: 10.1021/acs.jmedchem.5c03405 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.59 Å) |
Structure validation
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