5FZ4
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment (3R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol (N10057a) (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 | 4 |
| Details | BINDING SITE FOR RESIDUE ZN A 1755 |
| Chain | Residue |
| A | CYS706 |
| A | CYS708 |
| A | CYS723 |
| A | CYS725 |
| site_id | AC3 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE P6B A 1756 |
| Chain | Residue |
| A | LYS663 |
| A | ARG666 |
| A | ARG670 |
| A | TYR736 |
| A | THR737 |
| A | LEU738 |
| A | LEU741 |
| A | EDO1761 |
| A | HOH2203 |
| A | HOH2204 |
| A | GLU662 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MN A 1757 |
| Chain | Residue |
| A | HIS499 |
| A | GLU501 |
| A | HIS587 |
| A | HOH2103 |
| A | HOH2104 |
| A | HOH2109 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CL A 1758 |
| Chain | Residue |
| A | LEU90 |
| A | ASN91 |
| A | LEU413 |
| A | THR416 |
| A | GLU419 |
| A | HOH2040 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 1759 |
| Chain | Residue |
| A | ASP630 |
| A | CYS699 |
| A | PHE700 |
| A | MET701 |
| A | SER702 |
| A | EDO1762 |
| A | HOH2154 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 1760 |
| Chain | Residue |
| A | PHE83 |
| A | GLY426 |
| A | ALA427 |
| A | ASP428 |
| A | PHE434 |
| A | LEU487 |
| A | VAL489 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 1761 |
| Chain | Residue |
| A | ARG666 |
| A | TYR734 |
| A | P6B1756 |
| A | HOH2204 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 1762 |
| Chain | Residue |
| A | ARG612 |
| A | ASP630 |
| A | MET658 |
| A | GLU662 |
| A | LEU665 |
| A | EDO1759 |
| site_id | BC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 1763 |
| Chain | Residue |
| A | PRO30 |
| A | VAL568 |
| site_id | BC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 1764 |
| Chain | Residue |
| A | ASP688 |
| A | GLU689 |
| A | ARG690 |
| A | GLN691 |
| A | VAL693 |
| A | GLY711 |
| A | LEU713 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 1765 |
| Chain | Residue |
| A | GLY524 |
| A | TYR525 |
| A | ARG584 |
| A | HOH2205 |
| site_id | BC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 1766 |
| Chain | Residue |
| A | ARG670 |
| A | VAL674 |
| A | ILE675 |
| A | HOH2077 |
| A | HOH2169 |
| site_id | BC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 1767 |
| Chain | Residue |
| A | LYS536 |
| A | HIS564 |
| site_id | BC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 1768 |
| Chain | Residue |
| A | GLN88 |
| A | GLN96 |
| A | TYR425 |
| A | SER495 |
| A | PHE496 |
| A | CYS497 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE DMS A 1769 |
| Chain | Residue |
| A | TYR488 |
| A | PHE496 |
| A | ASN509 |
| A | LYS517 |
| A | HOH2118 |
| site_id | BC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE DMS A 1770 |
| Chain | Residue |
| A | TRP486 |
| A | TYR488 |
| A | VAL600 |
| A | ASN601 |
| site_id | BC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE DMS A 1771 |
| Chain | Residue |
| A | ILE500 |
| A | TRP504 |
| A | GLU531 |
| A | ARG584 |
| A | HIS617 |
| A | TYR618 |
| A | LEU621 |
| A | HOH2108 |
| site_id | CC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE PO4 A 1772 |
| Chain | Residue |
| A | LYS694 |
| A | HIS718 |
| A | HOH2140 |
| A | HOH2144 |
| A | HIS622 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 41 |
| Details | Domain: {"description":"JmjN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00537","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 52 |
| Details | Zinc finger: {"description":"C5HC2","evidences":[{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27214403","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"28262558","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"P29375","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 3 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"27214403","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"28262558","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
