4MC9

HIV protease in complex with AA74

Summary for 4MC9

• Entry DOI: 10.2210/pdb4mc9/pdb
• Related: 3TH9 4MC1 4MC2 4MC6
• Descriptor: Protease, (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, 1,2-ETHANEDIOL, ... (5 entities in total)
• Functional Keywords: carbamates, drug design, hiv protease inhibitors, protein binding, stereoisomerism, structure-activity relationship, thiazepines, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Human immunodeficiency virus 1 (HIV-1)
• Cellular location: Matrix protein p17: Virion (Potential). Capsid protein p24: Virion (Potential). Nucleocapsid protein p7: Virion (Potential). Reverse transcriptase/ribonuclease H: Virion (Potential). Integrase: Virion (Potential): P0C6F2
• Total number of polymer chains: 2
• Total formula weight: 22909.39

Authors

Ganguly, A.K.,Alluri, S.S.,Wang, C.,Antropow, A.,White, A.,Caroccia, D.,Biswas, D.,Kang, E.,Zhang, L.,Carroll, S.S.,Burlein, C.,Munshi, V.,Orth, P.,Strickland, C. (deposition date: 2013-08-21, release date: 2014-04-02, Last modification date: 2024-02-28)

• Primary citation: Ganguly, A.K.,Alluri, S.S.,Wang, C.H.,Antropow, A.,White, A.,Caroccia, D.,Biswas, D.,Kang, E.,Zhang, L.K.,Carroll, S.S.,Burlein, C.,Fay, J.,Orth, P.,Strickland, C.; Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis; Tetrahedron, 2014; DOI: 10.1016/j.tet.2014.03.038

Experimental method

X-RAY DIFFRACTION (1.19 Å)