4K2R - chain A | Zeta chain of T cell receptor associated protein kinase 70kDa
Structure information
PDB: | 4K2R |
PubMed: | 23530057 |
Release date: | 2013-05-08 |
Resolution: | 3 Å |
Kinase: | ZAP70 |
Family: | Syk |
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 (14Å) |
ASP rotation (xDFG.81) : | 304° |
PHE rotation (xDFG.82) : | 312° |
Activation loop position: | -4.8Å |
αC-helix position: | 21.6Å |
G-rich loop angle: | 51.9° |
G-rich loop distance: | 15.1Å |
G-rich loop rotation: | 44.2° |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | IELGCGNFGSVRQVAIKVLEMMREAQIMHQLDPYIVRLIGVMLVMEMAGGGPLHKFLVGYLEEKNFVHRDLAARNVLLISDFGLS |
Structure: | IELGCGNFGSVRQVAIKVLEMMREAQIMHQLDPYIVRLIGVMLVMEMAGGGPLHKFLVGYLEEKNFVHRNLAARNVLLISDFGLS |
Modified residues
No modified residues identified.
Orthosteric ligand
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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 I 342 | 2 E 343 | 3 L 344 | 4 G 345 | 5 C 346 | 6 G 347 | 7 N 348 | 8 F 349 | 9 G 350 | 10 S 351 | 11 V 352 | 12 R 353 | 13 Q 354 | 14 V 366 | 15 A 367 | 16 I 368 | 17 K 369 | 18 V 370 | 19 L 371 | 20 E 382 |
■ | ■ | ■ | ■ | ▲ | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 M 383 | 22 M 384 | 23 R 385 | 24 E 386 | 25 A 387 | 26 Q 388 | 27 I 389 | 28 M 390 | 29 H 391 | 30 Q 392 | 31 L 393 | 32 D 394 | 33 P 396 | 34 Y 397 | 35 I 398 | 36 V 399 | 37 R 400 | 38 L 401 | 39 I 402 | 40 G 403 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 V 404 | 42 M 411 | 43 L 412 | 44 V 413 | 45 M 414 | 46 E 415 | 47 M 416 | 48 A 417 | 49 G 418 | 50 G 419 | 51 G 420 | 52 P 421 | 53 L 422 | 54 H 423 | 55 K 424 | 56 F 425 | 57 L 426 | 58 V 427 | 59 G 428 | 60 Y 451 |
■ | ▲ | ■ | ■▲ | ■ | ■ | ||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 452 | 62 E 453 | 63 E 454 | 64 K 455 | 65 N 456 | 66 F 457 | 67 V 458 | 68 H 459 | 69 R 460 | 70 N 461 | 71 L 462 | 72 A 463 | 73 A 464 | 74 R 465 | 75 N 466 | 76 V 467 | 77 L 468 | 78 L 469 | 79 I 477 | 80 S 478 |
▲ | ■ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 479 | 82 F 480 | 83 G 481 | 84 L 482 | 85 S 483 | |||||||||||||||
▲ |
Binding affinities
ChEMBL ID:CHEMBL1230989Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).