2SRC - chain A | SRC proto-oncogene, non-receptor tyrosine kinase
Structure information
PDB: | 2SRC |
PubMed: | 10360179 |
Release date: | 1999-07-22 |
Resolution: | 1.5 Å |
Kinase: | SRC |
Family: | Src |
Group: | TK |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | out |
Salt bridge KIII.17 and EαC.24: | No (13.9Å) |
ASP rotation (xDFG.81) : | 333° |
PHE rotation (xDFG.82) : | 325° |
Activation loop position: | -4.8Å |
αC-helix position: | 21.1Å |
G-rich loop angle: | 53° |
G-rich loop distance: | 15.8Å |
G-rich loop rotation: | 51.8° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond ligand
H-bond protein
I2
H-bond ligand
H-bond protein
I3
No H-bonds
I4
No H-bonds
I5
H-bond protein
I6
H-bond ligand
H-bond protein
I7
H-bond ligand
Binding pocket sequence
Uniprot | VKLGQGCFGEVWMVAIKTLAFLQEAQVMKKLREKLVQLYAVYIVTEYMSKGSLLDFLKGYVERMNYVHRDLRAANILVVADFGLA |
Structure: | VKLGQGCFGEVWMVAIKTLAFLQEAQVMKKLREKLVQLYAVYIVTEYMSKGSLLDFLKGYVERMNYVHRDLRAANILVVADFGLA |
Modified residues
Residue 527 (not in pocket)
Phosphorylated tyrosine
Orthosteric ligand
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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 V 271 | 2 K 272 | 3 L 273 | 4 G 274 | 5 Q 275 | 6 G 276 | 7 C 277 | 8 F 278 | 9 G 279 | 10 E 280 | 11 V 281 | 12 W 282 | 13 M 283 | 14 V 292 | 15 A 293 | 16 I 294 | 17 K 295 | 18 T 296 | 19 L 297 | 20 A 306 |
■ | ■ | ■ | ■ | ▲ | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 F 307 | 22 L 308 | 23 Q 309 | 24 E 310 | 25 A 311 | 26 Q 312 | 27 V 313 | 28 M 314 | 29 K 315 | 30 K 316 | 31 L 317 | 32 R 318 | 33 E 320 | 34 K 321 | 35 L 322 | 36 V 323 | 37 Q 324 | 38 L 325 | 39 Y 326 | 40 A 327 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 V 328 | 42 Y 335 | 43 I 336 | 44 V 337 | 45 T 338 | 46 E 339 | 47 Y 340 | 48 M 341 | 49 S 342 | 50 K 343 | 51 G 344 | 52 S 345 | 53 L 346 | 54 L 347 | 55 D 348 | 56 F 349 | 57 L 350 | 58 K 351 | 59 G 352 | 60 Y 376 |
▲ | ■♦ | ■▲ | ■▲ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 V 377 | 62 E 378 | 63 R 379 | 64 M 380 | 65 N 381 | 66 Y 382 | 67 V 383 | 68 H 384 | 69 R 385 | 70 D 386 | 71 L 387 | 72 R 388 | 73 A 389 | 74 A 390 | 75 N 391 | 76 I 392 | 77 L 393 | 78 V 394 | 79 V 402 | 80 A 403 |
▲ | ▲ | ■ | |||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 404 | 82 F 405 | 83 G 406 | 84 L 407 | 85 A 408 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL1230989Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).