5F9E - chain A (model B) | Protein kinase C theta
Structure information
PDB: | 5F9E |
PubMed: | 27117263 |
Release date: | 2016-05-11 |
Resolution: | 2 Å |
Kinase: | PRKCQ (PKCt) |
Family: | PKC |
Group: | AGC |
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) : | 353° |
PHE rotation (xDFG.82) : | 10° |
Activation loop position: | -4Å |
αC-helix position: | 17.4Å |
G-rich loop angle: | 52.2° |
G-rich loop distance: | 16.6Å |
G-rich loop rotation: | 46.5° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I4
H-bond protein
I5
H-bond protein
Binding pocket sequence
Uniprot | KMLGKGSFGKVFLFAIKALCTMVEKRVLSLAWPFLTHMFCTFFVMEYLNGGDLMYHIQSFLHSKGIVYRDLKLDNILLIADFGMC |
Structure: | KMLGKGSFGKVFLFAIKALCTMVEKRVLSLAWPFLTHMFCTFFVMEYLNGGDLMYHIQSFLHSKGIVYRDLKLDNILLIADFGMC |
Modified residues
Residue 676 (not in pocket)
Phosphorylated serine
Residue 695 (not in pocket)
Phosphorylated serine
Orthosteric ligand
Ligand HET-code: 5VS
Ligand Name: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
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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 K 384 | 2 M 385 | 3 L 386 | 4 G 387 | 5 K 388 | 6 G 389 | 7 S 390 | 8 F 391 | 9 G 392 | 10 K 393 | 11 V 394 | 12 F 395 | 13 L 396 | 14 F 406 | 15 A 407 | 16 I 408 | 17 K 409 | 18 A 410 | 19 L 411 | 20 C 424 |
■ | ■ | ■♦ | ■ | ■ | ■▲ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 T 425 | 22 M 426 | 23 V 427 | 24 E 428 | 25 K 429 | 26 R 430 | 27 V 431 | 28 L 432 | 29 S 433 | 30 L 434 | 31 A 435 | 32 W 436 | 33 P 439 | 34 F 440 | 35 L 441 | 36 T 442 | 37 H 443 | 38 M 444 | 39 F 445 | 40 C 446 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 T 447 | 42 F 455 | 43 F 456 | 44 V 457 | 45 M 458 | 46 E 459 | 47 Y 460 | 48 L 461 | 49 N 462 | 50 G 463 | 51 G 464 | 52 D 465 | 53 L 466 | 54 M 467 | 55 Y 468 | 56 H 469 | 57 I 470 | 58 Q 471 | 59 S 472 | 60 F 494 |
■ | ▲ | ■♦ | ■▲ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 495 | 62 H 496 | 63 S 497 | 64 K 498 | 65 G 499 | 66 I 500 | 67 V 501 | 68 Y 502 | 69 R 503 | 70 D 504 | 71 L 505 | 72 K 506 | 73 L 507 | 74 D 508 | 75 N 509 | 76 I 510 | 77 L 511 | 78 L 512 | 79 I 520 | 80 A 521 |
■ | ■ | ■ | |||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 522 | 82 F 523 | 83 G 524 | 84 M 525 | 85 C 526 | |||||||||||||||
■ |
Binding affinities
ChEMBL ID:CHEMBL3798679Bioaffinities: 2 records for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Protein kinase C theta | 7.8 | 7.8 | 9.3 | pIC50 | 2 |