PDB-code
| Kinase structure | |
| Kinase: | CDK16 (PCTAIRE1) |
| Family: | CDK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1969 |
| PDB: | 5G6V |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2016-11-23 |
| PubMed: | 28057719 |
| Chain: | B |
| Orthosteric ligand: | 919 |
 | |
| More entries for 5G6V | |||
| 5G6V | Chain: | A | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 63.8° (18.9Å) |
| G-rich loop rotation: | 67.4° |
| Quality Score: | 8 |
| Resolution: | 2.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 12 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-B BP-II-out BP-III BP-V | Cluster I1 I3 I4 I7 | Ligand No No No No | Protein Yes Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | DKLGEGTYATVYKVALKEITAIREVSLLKDLKANIVTLHDITLVFEYLD-KDLKQYLDDYCHRQKVLHRDLKPQNLLILADFGLA |
| Sequence structure: | DKLGEGTYATVYKVALKEITAIREVSLLKDLKANIVTLHDITLVFEYLD_KDLKQYLDDYCHRQKVLHRDLKPQNLLILADFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1738757 |
| Bioaffinities: | 2 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Tyrosine-protein kinase YES | 8.6 | 8.6 | 8.8 | pIC50 | 2 |
Kinase-ligand interaction pattern
• Hydrophobic • Aromatic face-to-face • Aromatic face-to-edge • H-bond donor • H-bond acceptor • Ionic positive • Ionic negative
| I | g.l | II | III | αC | |||||||||||||||
| 1 D 169 | 2 K 170 | 3 L 171 | 4 G 172 | 5 E 173 | 6 G 174 | 7 T 175 | 8 Y 176 | 9 A 177 | 10 T 178 | 11 V 179 | 12 Y 180 | 13 K 181 | 14 V 191 | 15 A 192 | 16 L 193 | 17 K 194 | 18 E 195 | 19 I 196 | 20 T 207 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 208 | 22 I 209 | 23 R 210 | 24 E 211 | 25 V 212 | 26 S 213 | 27 L 214 | 28 L 215 | 29 K 216 | 30 D 217 | 31 L 218 | 32 K 219 | 33 A 221 | 34 N 222 | 35 I 223 | 36 V 224 | 37 T 225 | 38 L 226 | 39 H 227 | 40 D 228 |
| •• | • | • | • | • | • | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 229 | 42 T 237 | 43 L 238 | 44 V 239 | 45 F 240 | 46 E 241 | 47 Y 242 | 48 L 243 | 49 D 244 | 50 _ _ | 51 K 245 | 52 D 246 | 53 L 247 | 54 K 248 | 55 Q 249 | 56 Y 250 | 57 L 251 | 58 D 252 | 59 D 253 | 60 Y 276 |
| ••• | • | • | •• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 277 | 62 H 278 | 63 R 279 | 64 Q 280 | 65 K 281 | 66 V 282 | 67 L 283 | 68 H 284 | 69 R 285 | 70 D 286 | 71 L 287 | 72 K 288 | 73 P 289 | 74 Q 290 | 75 N 291 | 76 L 292 | 77 L 293 | 78 I 294 | 79 L 302 | 80 A 303 |
| • | • | • | • | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 304 | 82 F 305 | 83 G 306 | 84 L 307 | 85 A 308 | |||||||||||||||
| •• | ••• | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
