5FZK
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5- carboxamide (N10051a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ZN A 1754 |
| Chain | Residue |
| A | CYS692 |
| A | CYS695 |
| A | CYS715 |
| A | HIS718 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE CL A 1755 |
| Chain | Residue |
| A | GLU419 |
| A | HOH2048 |
| A | LEU90 |
| A | ASN91 |
| A | LEU413 |
| A | VAL414 |
| A | THR416 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MN A 1756 |
| Chain | Residue |
| A | HIS499 |
| A | GLU501 |
| A | HIS587 |
| A | NRW1766 |
| A | HOH2059 |
| A | HOH2127 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 1757 |
| Chain | Residue |
| A | ASP630 |
| A | CYS699 |
| A | PHE700 |
| A | MET701 |
| A | SER702 |
| A | HOH2174 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 1758 |
| Chain | Residue |
| A | GLY426 |
| A | ALA427 |
| A | ASP428 |
| A | PHE434 |
| A | LEU487 |
| A | VAL489 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 1759 |
| Chain | Residue |
| A | ARG666 |
| A | TYR734 |
| A | THR737 |
| A | HOH2223 |
| A | HOH2230 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 1760 |
| Chain | Residue |
| A | ARG612 |
| A | ASP630 |
| A | MET658 |
| A | GLU662 |
| A | LEU665 |
| site_id | AC8 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 1761 |
| Chain | Residue |
| A | PRO30 |
| A | VAL568 |
| site_id | AC9 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 1762 |
| Chain | Residue |
| A | ASP688 |
| A | GLU689 |
| A | ARG690 |
| A | GLN691 |
| A | VAL693 |
| A | GLY711 |
| A | LEU713 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 1763 |
| Chain | Residue |
| A | GLY524 |
| A | TYR525 |
| A | ARG584 |
| A | HOH2231 |
| site_id | BC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 1764 |
| Chain | Residue |
| A | ARG670 |
| A | VAL674 |
| A | ILE675 |
| A | HOH2093 |
| A | HOH2191 |
| site_id | BC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 1765 |
| Chain | Residue |
| A | HIS564 |
| A | GLU565 |
| site_id | BC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE NRW A 1766 |
| Chain | Residue |
| A | GLN88 |
| A | GLN96 |
| A | ARG98 |
| A | TYR425 |
| A | TYR488 |
| A | PHE496 |
| A | CYS497 |
| A | HIS499 |
| A | TRP519 |
| A | HIS587 |
| A | MN1756 |
| A | HOH2056 |
| A | HOH2059 |
| A | HOH2131 |
| site_id | BC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 A 1767 |
| Chain | Residue |
| A | HIS622 |
| A | LYS694 |
| A | HIS718 |
| A | HOH2163 |
| A | HOH2166 |
| A | HOH2232 |
| site_id | BC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE DMS A 1768 |
| Chain | Residue |
| A | TYR488 |
| A | ALA599 |
| A | VAL600 |
| A | ASN601 |
| site_id | BC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE DMS A 1769 |
| Chain | Residue |
| A | ILE500 |
| A | TRP504 |
| A | TYR618 |
| A | LEU621 |
| A | HOH2114 |
| A | HOH2126 |
| A | HOH2144 |
| A | HOH2167 |
Functional Information from SwissProt/UniProt
| Chain | Residue | Details |
| A | CYS692-MET744 | |
| Chain | Residue | Details |
| A | TYR425 | |
| A | SER507 | |
| A | ASN509 | |
| A | LYS517 | |
| Chain | Residue | Details |
| A | HIS499 | |
| A | GLU501 | |
| A | HIS587 | |
| Chain | Residue | Details |
| A | LYS769 | |
