3IW4 - chain C | Protein kinase C alpha
Structure information
PDB: | 3IW4 |
PubMed: | 19827831 |
Release date: | 2009-11-03 |
Resolution: | 2.8 Å |
Kinase: | PRKCA (PKCa) |
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 (2.6Å) |
ASP rotation (xDFG.81) : | 337° |
PHE rotation (xDFG.82) : | 8° |
Activation loop position: | -4Å |
αC-helix position: | 17.8Å |
G-rich loop angle: | 51.6° |
G-rich loop distance: | 15.9Å |
G-rich loop rotation: | 40° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | MVLGKGSFGKVMLYAIKILCTMVEKRVLALLDPFLTQLHSCYFVMEYVNGGDLMYHIQQFLHKRGIIYRDLKLDNVMLIADFGMC |
Structure: | MVLGKGSFGKVMLYAIKILCTMVEKRVLALLDPFLTQLHSCYFVMEYVNGGDLMYHIQQFLHKRGIIYRDLKLDNVMLIADFGMC |
Modified residues
Residue 638 (not in pocket)
Phosphorylated threonine
Residue 657 (not in pocket)
Phosphorylated serine
Orthosteric ligand
Ligand HET-code: LW4
Ligand Name: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
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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 M 343 | 2 V 344 | 3 L 345 | 4 G 346 | 5 K 347 | 6 G 348 | 7 S 349 | 8 F 350 | 9 G 351 | 10 K 352 | 11 V 353 | 12 M 354 | 13 L 355 | 14 Y 365 | 15 A 366 | 16 I 367 | 17 K 368 | 18 I 369 | 19 L 370 | 20 C 383 |
■ | ■ | ■♦ | ■ | ■ | ■ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 T 384 | 22 M 385 | 23 V 386 | 24 E 387 | 25 K 388 | 26 R 389 | 27 V 390 | 28 L 391 | 29 A 392 | 30 L 393 | 31 L 394 | 32 D 395 | 33 P 398 | 34 F 399 | 35 L 400 | 36 T 401 | 37 Q 402 | 38 L 403 | 39 H 404 | 40 S 405 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 C 406 | 42 Y 414 | 43 F 415 | 44 V 416 | 45 M 417 | 46 E 418 | 47 Y 419 | 48 V 420 | 49 N 421 | 50 G 422 | 51 G 423 | 52 D 424 | 53 L 425 | 54 M 426 | 55 Y 427 | 56 H 428 | 57 I 429 | 58 Q 430 | 59 Q 431 | 60 F 453 |
■ | ■▲ | ■ | ■▲ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 454 | 62 H 455 | 63 K 456 | 64 R 457 | 65 G 458 | 66 I 459 | 67 I 460 | 68 Y 461 | 69 R 462 | 70 D 463 | 71 L 464 | 72 K 465 | 73 L 466 | 74 D 467 | 75 N 468 | 76 V 469 | 77 M 470 | 78 L 471 | 79 I 479 | 80 A 480 |
■▲● | ■ | ■ | ■ | ||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 481 | 82 F 482 | 83 G 483 | 84 M 484 | 85 C 485 | |||||||||||||||
■ |
Binding affinities
ChEMBL ID:CHEMBL565612Bioaffinities: 99 records for 65 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | 3-phosphoinositide dependent protein kinase-1 | 5.8 | 5.8 | 5.8 | pKi | 1 |
Homo sapiens | AMP-activated protein kinase, alpha-1 subunit | 6.2 | 6.2 | 6.2 | pKi | 1 |
Homo sapiens | BR serine/threonine-protein kinase 1 | 5.6 | 5.6 | 5.6 | pKi | 1 |
Homo sapiens | CaM kinase I delta | 5.8 | 5.8 | 5.8 | pKi | 1 |
Homo sapiens | CaM kinase II alpha | 5.5 | 5.5 | 5.5 | pKi | 1 |
Homo sapiens | CaM kinase II beta | 5.6 | 5.6 | 5.6 | pKi | 1 |
Homo sapiens | CaM kinase II delta | 7.5 | 7.5 | 7.5 | pKi | 1 |
Homo sapiens | CaM kinase II gamma | 7.1 | 7.1 | 7.1 | pKi | 1 |
Homo sapiens | cGMP-dependent protein kinase 1 beta | 6.1 | 6.1 | 6.1 | pKi | 1 |
Homo sapiens | Cyclin-dependent kinase 1 | 5.9 | 5.9 | 5.9 | pKi | 1 |
Homo sapiens | Cyclin-dependent kinase 2 | 6.9 | 6.9 | 6.9 | pKi | 1 |
Homo sapiens | Cyclin-dependent kinase 5 | 5.5 | 5.5 | 5.5 | pKi | 1 |
Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 5.5 | 5.5 | 5.5 | pKi | 1 |
Homo sapiens | Dual specificity protein kinase CLK2 | 6.9 | 6.9 | 6.9 | pKd | 1 |
Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 3 | 5.2 | 5.2 | 5.2 | pKi | 1 |
Homo sapiens | Epidermal growth factor receptor erbB1 | 5.9 | 5.9 | 5.9 | pKi | 1 |
Homo sapiens | Focal adhesion kinase 1 | 5.1 | 5.1 | 5.1 | pIC50 | 1 |
Homo sapiens | Glycogen synthase kinase-3 alpha | 5.9 | 5.9 | 5.9 | pKd | 1 |
Homo sapiens | Glycogen synthase kinase-3 alpha | 6.8 | 6.8 | 6.8 | pKi | 1 |
Homo sapiens | Glycogen synthase kinase-3 beta | 6.1 | 6.1 | 6.1 | pIC50 | 1 |
Homo sapiens | Glycogen synthase kinase-3 beta | 6.2 | 6.2 | 6.2 | pKd | 1 |
Homo sapiens | Glycogen synthase kinase-3 beta | 6.7 | 6.7 | 6.7 | pKi | 1 |
Homo sapiens | G protein-coupled receptor kinase 5 | 6.2 | 6.2 | 6.2 | pKi | 1 |
Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 5.9 | 5.9 | 5.9 | pKi | 1 |
Homo sapiens | Leukocyte tyrosine kinase receptor | 5.6 | 5.6 | 5.6 | pKi | 1 |
Homo sapiens | Macrophage-stimulating protein receptor | 6.8 | 6.8 | 6.8 | pKi | 1 |
Homo sapiens | Misshapen-like kinase 1 | 7.4 | 7.4 | 7.4 | pKd | 1 |
Homo sapiens | Misshapen-like kinase 1 | 8.1 | 8.1 | 8.1 | pKi | 1 |
Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 5.8 | 5.8 | 5.8 | pKd | 1 |
Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 6.8 | 6.8 | 6.8 | pKi | 1 |
Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 6.8 | 6.8 | 6.8 | pKi | 1 |
Homo sapiens | Platelet-derived growth factor receptor beta | 5.8 | 5.8 | 5.8 | pKi | 1 |
Homo sapiens | Protein kinase C alpha | 8.7 | 8.7 | 8.7 | pIC50 | 3 |
Homo sapiens | Protein kinase C alpha | 7.9 | 7.9 | 7.9 | pKd | 1 |
Homo sapiens | Protein kinase C beta | 8.7 | 8.7 | 8.7 | pIC50 | 3 |
Homo sapiens | Protein kinase C beta | 7.6 | 7.6 | 7.6 | pKd | 1 |
Mus musculus | Protein kinase C beta | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
Homo sapiens | Protein kinase C delta | 8.9 | 8.9 | 8.9 | pIC50 | 3 |
Homo sapiens | Protein kinase C delta | 8.3 | 8.3 | 8.3 | pKd | 1 |
Homo sapiens | Protein kinase C epsilon | 8.2 | 8.2 | 8.2 | pIC50 | 3 |
Homo sapiens | Protein kinase C eta | 8.2 | 8.2 | 8.2 | pIC50 | 3 |
Homo sapiens | Protein kinase C gamma | 7.9 | 7.9 | 7.9 | pKi | 1 |
Homo sapiens | Protein kinase C iota | 6.4 | 6.4 | 6.4 | pKi | 1 |
Homo sapiens | Protein kinase C theta | 9 | 7.1 | 9 | pIC50 | 4 |
Homo sapiens | Protein kinase C theta | 7.9 | 7.9 | 7.9 | pKd | 1 |
Homo sapiens | Protein kinase C theta | 9.2 | 9.2 | 9.2 | pKi | 1 |
Homo sapiens | Protein kinase C zeta | 5.3 | 5.3 | 5.3 | pIC50 | 1 |
Homo sapiens | Protein kinase C zeta | 7.2 | 7.2 | 7.2 | pKi | 1 |
Homo sapiens | Protein kinase N1 | 5.5 | 5.5 | 5.5 | pKd | 1 |
Homo sapiens | Protein kinase N2 | 6.6 | 6.6 | 6.6 | pKi | 1 |
Homo sapiens | Pyruvate dehydrogenase kinase isoform 1 | 5.2 | 5.2 | 5.2 | pIC50 | 1 |
Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 6.1 | 6.1 | 6.1 | pKi | 1 |
Homo sapiens | Ribosomal protein S6 kinase 1 | 6.8 | 6.8 | 6.8 | pKi | 1 |
Homo sapiens | Ribosomal protein S6 kinase alpha 3 | 6.9 | 6.9 | 6.9 | pKi | 2 |
Homo sapiens | Ribosomal protein S6 kinase alpha 6 | 5.8 | 5.8 | 5.8 | pKd | 2 |
Homo sapiens | Serine/threonine-protein kinase 2 | 6.9 | 6.9 | 6.9 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase AKT | 6.3 | 6.3 | 6.3 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase AKT2 | 5.5 | 5.5 | 5.5 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase c-TAK1 | 6 | 6 | 6 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase ICK | 5.2 | 5.2 | 5.2 | pKd | 1 |
Homo sapiens | Serine/threonine-protein kinase MST2 | 6.9 | 6.9 | 6.9 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase PIM1 | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
Homo sapiens | Serine/threonine-protein kinase PIM1 | 5.1 | 5.1 | 5.1 | pKd | 1 |
Homo sapiens | Serine/threonine-protein kinase PIM1 | 6.8 | 6.8 | 6.8 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase PIM2 | 8.8 | 8.8 | 8.8 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase PIM3 | 6.5 | 6.5 | 6.5 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase PLK1 | 7.2 | 7.2 | 7.2 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase Sgk2 | 6.2 | 6.2 | 6.2 | pKi | 1 |
Homo sapiens | Serine/threonine-protein kinase TAO1 | 5.9 | 5.9 | 5.9 | pKi | 1 |
Homo sapiens | TRAF2- and NCK-interacting kinase | 7.4 | 7.4 | 7.4 | pKd | 1 |
Homo sapiens | Tyrosine-protein kinase ABL | 5.5 | 5.5 | 5.5 | pIC50 | 1 |
Homo sapiens | Tyrosine-protein kinase FER | 6.5 | 6.5 | 6.5 | pKi | 1 |
Homo sapiens | Tyrosine-protein kinase FYN | 5.3 | 5.3 | 5.3 | pIC50 | 1 |
Homo sapiens | Tyrosine-protein kinase JAK1 | 5.1 | 5.1 | 5.1 | pIC50 | 2 |
Homo sapiens | Tyrosine-protein kinase JAK3 | 5.8 | 5.8 | 5.8 | pIC50 | 2 |
Homo sapiens | Tyrosine-protein kinase JAK3 | 6.2 | 6.2 | 6.2 | pKi | 2 |
Homo sapiens | Tyrosine-protein kinase receptor UFO | 5 | 5 | 5 | pIC50 | 1 |
Homo sapiens | Vascular endothelial growth factor receptor 2 | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.4 | 6.4 | 6.4 | pKi | 1 |
Homo sapiens | Vascular endothelial growth factor receptor 3 | 5.3 | 5.3 | 5.3 | pIC50 | 1 |
Homo sapiens | Vascular endothelial growth factor receptor 3 | 6.5 | 6.5 | 6.5 | pKi | 1 |