4EWH - chain B | Tyrosine kinase, non-receptor, 2
Structure information
| PDB: | 4EWH |
| PubMed: | 22929232 |
| Release date: | 2012-09-19 |
| Resolution: | 2.5 Å |
| Kinase: | TNK2 (ACK) |
| Family: | Ack |
| Group: | TK |
| Species: | HUMAN |
| Quality Score: | 8 |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| DFG conformation: | in |
| αC-helix conformation: | in |
| Salt bridge KIII.17 and EαC.24: | Yes (2.7Å) |
| ASP rotation (xDFG.81) : | 19° |
| PHE rotation (xDFG.82) : | 15° |
| Activation loop position: | -5Å |
| αC-helix position: | 18.3Å |
| G-rich loop angle: | 54.9° |
| G-rich loop distance: | 16Å |
| G-rich loop rotation: | 84° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
| Uniprot | EKLGDGSFGVVRRVAVKCLDFIREVNAMHSLDRNLIRLYGVKMVTELAPLGSLLDRLRKYLESKRFIHRDLAARNLLLIGDFGLM |
| Structure: | EKLGDGSFGVVRRVAVKCLDFIREVNAMHSLDRNLIRLYGVKMVTELAPLGSLLDRLRKYLESKRFIHRDLAARNLLLIGDFGLM |
Modified residues
Residue 284 (not in pocket)
Phosphorylated tyrosine
Orthosteric ligand
Ligand HET-code: T77
Ligand Name: 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
- En/disable resizing interacting res.
This ligand targets the following (sub)pockets:
| Main pockets | |
|---|---|
| Front | |
| Gate | |
| Back | |
| Subpockets | |
|---|---|
| FP-I | |
| FP-II | |
| BP-I-A | |
| BP-I-B | |
| BP-II-in | |
| BP-II-A-in | |
| BP-II-B-in | |
| BP-II-out | |
| BP-II-B | |
| BP-III | |
| BP-IV | |
| BP-V | |
Kinase-ligand interactions
■ 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 E 130 | 2 K 131 | 3 L 132 | 4 G 133 | 5 D 134 | 6 G 135 | 7 S 136 | 8 F 137 | 9 G 138 | 10 V 139 | 11 V 140 | 12 R 141 | 13 R 142 | 14 V 155 | 15 A 156 | 16 V 157 | 17 K 158 | 18 C 159 | 19 L 160 | 20 D 173 |
| ■ | ■ | ■ | ■ | ■ | ■ | ■ | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 174 | 22 I 175 | 23 R 176 | 24 E 177 | 25 V 178 | 26 N 179 | 27 A 180 | 28 M 181 | 29 H 182 | 30 S 183 | 31 L 184 | 32 D 185 | 33 R 187 | 34 N 188 | 35 L 189 | 36 I 190 | 37 R 191 | 38 L 192 | 39 Y 193 | 40 G 194 |
| ■ | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 195 | 42 K 202 | 43 M 203 | 44 V 204 | 45 T 205 | 46 E 206 | 47 L 207 | 48 A 208 | 49 P 209 | 50 L 210 | 51 G 211 | 52 S 212 | 53 L 213 | 54 L 214 | 55 D 215 | 56 R 216 | 57 L 217 | 58 R 218 | 59 K 219 | 60 Y 242 |
| ■ | ■▲▲ | ■ | ■ | ■ | ■ | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 243 | 62 E 244 | 63 S 245 | 64 K 246 | 65 R 247 | 66 F 248 | 67 I 249 | 68 H 250 | 69 R 251 | 70 D 252 | 71 L 253 | 72 A 254 | 73 A 255 | 74 R 256 | 75 N 257 | 76 L 258 | 77 L 259 | 78 L 260 | 79 I 268 | 80 G 269 |
| ■ | ■ | ■ | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 270 | 82 F 271 | 83 G 272 | 84 L 273 | 85 M 274 | |||||||||||||||
| ■ | |||||||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL2087873Bioaffinities: 2 records for 2 kinase(s)
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Mus musculus | Activated CDC42 kinase 1 | 8.3 | 8.3 | 8.3 | pIC50 | 1 |
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 9.5 | 9.5 | 9.5 | pKi | 1 |