6G5X
Crystal Structure of KDM4A with compound YP-02-145
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | binding site for residue ZN A 401 |
| Chain | Residue |
| A | CYS234 |
| A | HIS240 |
| A | CYS306 |
| A | CYS308 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | binding site for residue NI A 402 |
| Chain | Residue |
| A | CIT408 |
| A | HOH668 |
| B | MY7406 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | binding site for residue NI A 403 |
| Chain | Residue |
| A | HOH742 |
| A | HIS215 |
| A | HOH724 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | binding site for residue NI A 404 |
| Chain | Residue |
| A | HIS188 |
| A | GLU190 |
| A | HIS276 |
| A | CIT407 |
| A | HOH506 |
| A | HOH588 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | binding site for residue EDO A 405 |
| Chain | Residue |
| A | GLU235 |
| A | ALA236 |
| A | PHE237 |
| A | LEU238 |
| A | HOH510 |
| A | HOH519 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 406 |
| Chain | Residue |
| A | ARG98 |
| A | ASN102 |
| A | HOH680 |
| B | HOH709 |
| site_id | AC7 |
| Number of Residues | 17 |
| Details | binding site for residue CIT A 407 |
| Chain | Residue |
| A | TYR132 |
| A | TYR177 |
| A | PHE185 |
| A | HIS188 |
| A | ASN198 |
| A | LYS206 |
| A | TRP208 |
| A | HIS276 |
| A | ALA286 |
| A | SER288 |
| A | NI404 |
| A | HOH506 |
| A | HOH570 |
| A | HOH588 |
| A | HOH597 |
| A | HOH624 |
| A | HOH646 |
| site_id | AC8 |
| Number of Residues | 9 |
| Details | binding site for residue CIT A 408 |
| Chain | Residue |
| A | GLU214 |
| A | HIS215 |
| A | ARG218 |
| A | NI402 |
| A | HOH514 |
| A | HOH668 |
| B | GLU115 |
| B | LYS259 |
| B | MY7406 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 409 |
| Chain | Residue |
| A | SER316 |
| A | ASP318 |
| A | ARG322 |
| A | LYS330 |
| A | HOH512 |
| A | HOH657 |
| site_id | AD1 |
| Number of Residues | 4 |
| Details | binding site for residue ZN B 401 |
| Chain | Residue |
| B | CYS234 |
| B | HIS240 |
| B | CYS306 |
| B | CYS308 |
| site_id | AD2 |
| Number of Residues | 6 |
| Details | binding site for residue NI B 402 |
| Chain | Residue |
| B | HIS188 |
| B | GLU190 |
| B | HIS276 |
| B | CIT405 |
| B | HOH503 |
| B | HOH580 |
| site_id | AD3 |
| Number of Residues | 6 |
| Details | binding site for residue EDO B 403 |
| Chain | Residue |
| B | LYS224 |
| B | GLU235 |
| B | ALA236 |
| B | PHE237 |
| B | LEU238 |
| B | EDO404 |
| site_id | AD4 |
| Number of Residues | 7 |
| Details | binding site for residue EDO B 404 |
| Chain | Residue |
| B | HIS188 |
| B | THR189 |
| B | LEU238 |
| B | ARG239 |
| B | TYR275 |
| B | EDO403 |
| B | HOH593 |
| site_id | AD5 |
| Number of Residues | 16 |
| Details | binding site for residue CIT B 405 |
| Chain | Residue |
| B | TYR132 |
| B | TYR177 |
| B | PHE185 |
| B | HIS188 |
| B | ASN198 |
| B | LYS206 |
| B | TRP208 |
| B | HIS276 |
| B | ALA286 |
| B | NI402 |
| B | HOH503 |
| B | HOH550 |
| B | HOH580 |
| B | HOH615 |
| B | HOH659 |
| B | HOH675 |
| site_id | AD6 |
| Number of Residues | 19 |
| Details | binding site for residue MY7 B 406 |
| Chain | Residue |
| A | GLY254 |
| A | PRO256 |
| A | NI402 |
| A | CIT408 |
| B | PHE114 |
| B | GLU115 |
| B | GLU118 |
| B | SER207 |
| B | TRP208 |
| B | TYR209 |
| B | LYS259 |
| B | VAL260 |
| B | THR261 |
| B | HOH583 |
| B | HOH619 |
| B | HOH644 |
| B | HOH658 |
| A | HIS215 |
| A | ARG218 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 6 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:16677698 |
| Chain | Residue | Details |
| B | ASN198 | |
| B | LYS206 | |
| B | TYR132 | |
| A | TYR132 | |
| A | ASN198 | |
| A | LYS206 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00538, ECO:0000269|PubMed:16677698, ECO:0000305|PubMed:26741168 |
| Chain | Residue | Details |
| B | HIS188 | |
| B | HIS276 | |
| A | HIS276 | |
| A | HIS188 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:16677698, ECO:0000305|PubMed:26741168 |
| Chain | Residue | Details |
| A | GLU190 | |
| B | GLU190 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0007744|PDB:5F2W, ECO:0007744|PDB:5F32, ECO:0007744|PDB:5F37, ECO:0007744|PDB:5F39, ECO:0007744|PDB:5F3E, ECO:0007744|PDB:5F3G, ECO:0007744|PDB:5F5I |
| Chain | Residue | Details |
| A | CYS306 | |
| A | CYS308 | |
| B | CYS234 | |
| B | HIS240 | |
| B | CYS306 | |
| B | CYS308 | |
| A | HIS240 | |
| A | CYS234 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000250|UniProtKB:B2RXH2 |
| Chain | Residue | Details |
| A | LYS241 | |
| B | LYS241 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | MOD_RES: N-acetylalanine => ECO:0007744|PubMed:19413330 |
| Chain | Residue | Details |
| A | ALA2 | |
| B | ALA2 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 370 |
| Chain | Residue | Details |
| A | GLY170 | hydrogen bond acceptor, steric role |
| A | TYR177 | hydrogen bond donor, steric role |
| A | HIS188 | metal ligand |
| A | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| A | HIS276 | metal ligand |
| A | SER288 | hydrogen bond donor, steric role |
| site_id | MCSA2 |
| Number of Residues | 6 |
| Details | M-CSA 370 |
| Chain | Residue | Details |
| B | GLY170 | hydrogen bond acceptor, steric role |
| B | TYR177 | hydrogen bond donor, steric role |
| B | HIS188 | metal ligand |
| B | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| B | HIS276 | metal ligand |
| B | SER288 | hydrogen bond donor, steric role |
