9B96

Crystal structure of the human PAD2 protein bound to inhibitor

This is a non-PDB format compatible entry.

Summary for 9B96

• Entry DOI: 10.2210/pdb9b96/pdb
• Descriptor: Protein-arginine deiminase type-2, 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide, ACETATE ION, ... (5 entities in total)
• Functional Keywords: inhibitor, complex, hydrolase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 79821.66

Authors

Byrnes, L.J.,Vajdos, F. (deposition date: 2024-04-01, release date: 2024-10-09)

• Primary citation: Byrnes, L.J.,Choi, W.Y.,Balbo, P.,Banker, M.E.,Chang, J.,Chen, S.,Cheng, X.,Cong, Y.,Culp, J.,Di, H.,Griffor, M.,Hall, J.,Meng, X.,Morgan, B.,Mousseau, J.J.,Nicki, J.,O'Connell, T.,Ramsey, S.,Shaginian, A.,Shanker, S.,Trujillo, J.,Wan, J.,Vincent, F.,Wright, S.W.,Vajdos, F.; Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.; Acs Chem.Biol., 2024; PubMed: 39316753; DOI: 10.1021/acschembio.4c00397

Experimental method

X-RAY DIFFRACTION (1.64 Å)