9DOP
Inhibiting peptidylarginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site
This is a non-PDB format compatible entry.
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: ACT_SITE => ECO:0000269|PubMed:15247907 |
| Chain | Residue | Details |
| A | ASP350 | |
| A | HIS471 | |
| A | ASP473 | |
| A | CYS645 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 18 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15247907, ECO:0000269|PubMed:16567635, ECO:0000269|PubMed:17002273 |
| Chain | Residue | Details |
| A | ASN153 | |
| A | GLU351 | |
| A | GLU353 | |
| A | ASP369 | |
| A | SER370 | |
| A | ASN373 | |
| A | ASP388 | |
| A | PHE407 | |
| A | LEU410 | |
| A | GLU411 | |
| A | ASP155 | |
| A | ASP157 | |
| A | ASP165 | |
| A | ASP168 | |
| A | GLU170 | |
| A | ASP176 | |
| A | ASP179 | |
| A | GLN349 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:21882827 |
| Chain | Residue | Details |
| A | ARG374 | |
| A | ARG639 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 6 |
| Details | MOD_RES: Citrulline => ECO:0000269|PubMed:20201080 |
| Chain | Residue | Details |
| A | ARG205 | |
| A | ARG212 | |
| A | ARG218 | |
| A | ARG372 | |
| A | ARG374 | |
| A | ARG383 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 4 |
| Details | M-CSA 594 |
| Chain | Residue | Details |
| A | ASP350 | electrostatic stabiliser |
| A | HIS471 | proton acceptor, proton donor |
| A | ASP473 | electrostatic stabiliser |
| A | CYS645 | nucleofuge, nucleophile, proton acceptor, proton donor |
