5E91 - chain A | Transforming growth factor beta receptor II
Structure information
| PDB: | 5E91 |
| PubMed: | 27139629 |
| Release date: | 2016-05-11 |
| Resolution: | 2.42 Å |
| Kinase: | TGFBR2 (TGFbR2) |
| Family: | STKR |
| Group: | TKL |
| Species: | HUMAN |
| Quality Score: | 8.8 |
| Missing Residues: | 0 |
| Missing Atoms: | 12 |
| DFG conformation: | in |
| αC-helix conformation: | in |
| Salt bridge KIII.17 and EαC.24: | Yes (2.7Å) |
| ASP rotation (xDFG.81) : | 347° |
| PHE rotation (xDFG.82) : | 20° |
| Activation loop position: | -3.1Å |
| αC-helix position: | 17Å |
| G-rich loop angle: | 47.4° |
| G-rich loop distance: | 14.4Å |
| G-rich loop rotation: | 61.8° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I5
H-bond protein
Binding pocket sequence
| Uniprot | TLVGKGRFAEVYKVAVKIFSWKTEKDIFSDINENILQFLTAWLITAFHAKGNLQEYLTRGRPKMPIVHRDLKSSNILVLCDFGLS |
| Structure: | TLVGKGRFAEVYKVAVKIFSWKTEKDIFSDINENILQFLTAWLITAFHAKGNLQEYLTRGRPKMPIVHRDLKSSNILVLCDFGLS |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 5L4
Ligand Name: 3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
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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 T 248 | 2 L 249 | 3 V 250 | 4 G 251 | 5 K 252 | 6 G 253 | 7 R 254 | 8 F 255 | 9 A 256 | 10 E 257 | 11 V 258 | 12 Y 259 | 13 K 260 | 14 V 274 | 15 A 275 | 16 V 276 | 17 K 277 | 18 I 278 | 19 F 279 | 20 S 286 |
| ■ | ■ | ■ | ■ | ■▲ | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 W 287 | 22 K 288 | 23 T 289 | 24 E 290 | 25 K 291 | 26 D 292 | 27 I 293 | 28 F 294 | 29 S 295 | 30 D 296 | 31 I 297 | 32 N 298 | 33 E 302 | 34 N 303 | 35 I 304 | 36 L 305 | 37 Q 306 | 38 F 307 | 39 L 308 | 40 T 309 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 310 | 42 W 322 | 43 L 323 | 44 I 324 | 45 T 325 | 46 A 326 | 47 F 327 | 48 H 328 | 49 A 329 | 50 K 330 | 51 G 331 | 52 N 332 | 53 L 333 | 54 Q 334 | 55 E 335 | 56 Y 336 | 57 L 337 | 58 T 338 | 59 R 339 | 60 G 369 |
| ▲ | ■♦ | ■▲ | ■ | ■ | ■▲ | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 R 370 | 62 P 371 | 63 K 372 | 64 M 373 | 65 P 374 | 66 I 375 | 67 V 376 | 68 H 377 | 69 R 378 | 70 D 379 | 71 L 380 | 72 K 381 | 73 S 382 | 74 S 383 | 75 N 384 | 76 I 385 | 77 L 386 | 78 V 387 | 79 L 395 | 80 C 396 |
| ■ | ■ | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 397 | 82 F 398 | 83 G 399 | 84 L 400 | 85 S 401 | |||||||||||||||
| ■ | |||||||||||||||||||
Binding affinities
Ligand not found in ChEMBL.