5A7S
Crystal structure of human JMJD2A in complex with compound 44
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MN B 1355 |
| Chain | Residue |
| B | HIS188 |
| B | GLU190 |
| B | HIS276 |
| B | S2X1365 |
| B | HOH2113 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MN A 1355 |
| Chain | Residue |
| A | HOH2114 |
| A | HIS188 |
| A | GLU190 |
| A | HIS276 |
| A | S2X1364 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ZN B 1356 |
| Chain | Residue |
| B | CYS234 |
| B | HIS240 |
| B | CYS306 |
| B | CYS308 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ZN A 1356 |
| Chain | Residue |
| A | CYS234 |
| A | HIS240 |
| A | CYS306 |
| A | CYS308 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 1357 |
| Chain | Residue |
| B | GLY170 |
| B | TYR177 |
| B | GLU190 |
| B | SER288 |
| B | THR289 |
| B | S2X1365 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 1357 |
| Chain | Residue |
| A | GLY170 |
| A | TYR175 |
| A | TYR177 |
| A | GLU190 |
| A | SER288 |
| A | ASN290 |
| A | S2X1364 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 1358 |
| Chain | Residue |
| B | GLU235 |
| B | ALA236 |
| B | PHE237 |
| B | LEU238 |
| B | HOH2141 |
| B | HOH2163 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 1359 |
| Chain | Residue |
| B | SER316 |
| B | MET317 |
| B | ASP318 |
| B | HOH2181 |
| B | HOH2202 |
| site_id | AC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 1358 |
| Chain | Residue |
| A | ARG154 |
| A | THR155 |
| A | LEU157 |
| A | ASP158 |
| A | THR289 |
| A | ASN290 |
| A | PHE291 |
| A | HOH2098 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 1359 |
| Chain | Residue |
| A | LYS314 |
| A | SER316 |
| A | MET317 |
| A | TRP332 |
| site_id | BC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 1360 |
| Chain | Residue |
| A | LYS224 |
| A | GLU235 |
| A | ALA236 |
| A | PHE237 |
| A | LEU238 |
| A | HOH2139 |
| A | HOH2161 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 1360 |
| Chain | Residue |
| A | GLY77 |
| A | THR126 |
| A | HOH2087 |
| B | GLY77 |
| B | THR126 |
| B | HOH2078 |
| site_id | BC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 1361 |
| Chain | Residue |
| A | THR83 |
| A | SER230 |
| A | THR243 |
| site_id | BC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 1361 |
| Chain | Residue |
| B | ILE150 |
| B | GLY151 |
| B | ARG152 |
| B | LEU153 |
| B | ASN290 |
| B | HOH2097 |
| site_id | BC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 1362 |
| Chain | Residue |
| A | LYS217 |
| A | GLN302 |
| A | HOH2117 |
| site_id | BC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 1362 |
| Chain | Residue |
| B | GLU118 |
| B | LEU248 |
| B | HOH2067 |
| B | HOH2149 |
| site_id | BC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 1363 |
| Chain | Residue |
| A | GLU113 |
| B | GLU214 |
| B | ILE341 |
| B | ASP342 |
| B | HIS343 |
| B | THR344 |
| site_id | BC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 1363 |
| Chain | Residue |
| A | ARG98 |
| A | LYS99 |
| A | ASN102 |
| site_id | CC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO B 1364 |
| Chain | Residue |
| B | ALA69 |
| B | ASP135 |
| site_id | CC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE S2X A 1364 |
| Chain | Residue |
| A | GLU190 |
| A | ASN198 |
| A | LYS206 |
| A | TRP208 |
| A | LYS241 |
| A | HIS276 |
| A | MN1355 |
| A | EDO1357 |
| A | HOH2092 |
| A | HOH2114 |
| A | TYR132 |
| A | ASP135 |
| A | TYR177 |
| A | PHE185 |
| A | HIS188 |
| site_id | CC3 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE S2X B 1365 |
| Chain | Residue |
| B | TYR132 |
| B | PHE185 |
| B | HIS188 |
| B | GLU190 |
| B | ASN198 |
| B | LYS206 |
| B | TRP208 |
| B | LYS241 |
| B | HIS276 |
| B | MN1355 |
| B | EDO1357 |
| B | HOH2084 |
| B | HOH2113 |
| site_id | CC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE DMS B 1366 |
| Chain | Residue |
| A | LYS105 |
| B | PRO228 |
| B | GLY229 |
| B | SER230 |
| site_id | CC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE DMS A 1365 |
| Chain | Residue |
| A | PHE226 |
| A | PHE227 |
| A | PRO228 |
| A | GLY229 |
| A | SER230 |
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 |
| B | GLU190 | |
| A | 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 | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| A | SER288 | hydrogen bond donor, steric role |
| A | GLY170 | hydrogen bond acceptor, steric role |
| A | TYR177 | hydrogen bond donor, steric role |
| A | HIS188 | metal ligand |
| A | HIS276 | metal ligand |
| 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 |
