3FAA - chain E | Transforming growth factor beta receptor I
Structure information
PDB: | 3FAA |
PubMed: | 19135364 |
Release date: | 2009-01-27 |
Resolution: | 3.35 Å |
Kinase: | TGFBR1 (TGFbR1) |
Family: | STKR |
Group: | TKL |
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 (3.1Å) |
ASP rotation (xDFG.81) : | 0° |
PHE rotation (xDFG.82) : | 8° |
Activation loop position: | -3.4Å |
αC-helix position: | 16.6Å |
G-rich loop angle: | 54.2° |
G-rich loop distance: | 16.8Å |
G-rich loop rotation: | 62.6° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA |
Structure: | ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 55F
Ligand Name: N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
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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 209 | 2 S 210 | 3 I 211 | 4 G 212 | 5 K 213 | 6 G 214 | 7 R 215 | 8 F 216 | 9 G 217 | 10 E 218 | 11 V 219 | 12 W 220 | 13 R 221 | 14 V 229 | 15 A 230 | 16 V 231 | 17 K 232 | 18 I 233 | 19 F 234 | 20 S 241 |
■ | ■ | ■ | ■ | ■ | ■▲ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 W 242 | 22 F 243 | 23 R 244 | 24 E 245 | 25 A 246 | 26 E 247 | 27 I 248 | 28 Y 249 | 29 Q 250 | 30 T 251 | 31 V 252 | 32 M 253 | 33 E 257 | 34 N 258 | 35 I 259 | 36 L 260 | 37 G 261 | 38 F 262 | 39 I 263 | 40 A 264 |
■ | ■ | ■ | |||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A 265 | 42 W 277 | 43 L 278 | 44 V 279 | 45 S 280 | 46 D 281 | 47 Y 282 | 48 H 283 | 49 E 284 | 50 H 285 | 51 G 286 | 52 S 287 | 53 L 288 | 54 F 289 | 55 D 290 | 56 Y 291 | 57 L 292 | 58 N 293 | 59 R 294 | 60 T 323 |
■ | ■ | ■ | ■♦ | ■▲ | ■ | ||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 Q 324 | 62 G 325 | 63 K 326 | 64 P 327 | 65 A 328 | 66 I 329 | 67 A 330 | 68 H 331 | 69 R 332 | 70 D 333 | 71 L 334 | 72 K 335 | 73 S 336 | 74 K 337 | 75 N 338 | 76 I 339 | 77 L 340 | 78 V 341 | 79 I 349 | 80 A 350 |
■ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 351 | 82 L 352 | 83 G 353 | 84 L 354 | 85 A 355 | |||||||||||||||
■▲ |
Binding affinities
ChEMBL ID:CHEMBL519939Bioaffinities: 3 records for 2 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | MAP kinase p38 alpha | 4.8 | 4.8 | 4.8 | pEC50 | 1 |
Homo sapiens | TGF-beta receptor type I | 6.8 | 6.8 | 6.8 | pEC50 | 1 |
Homo sapiens | TGF-beta receptor type I | 8.2 | 8.2 | 8.2 | pKi | 1 |