3IW4 - chain A | 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 (2.4Å)
 
 
ASP rotation (xDFG.81) :340°
PHE rotation (xDFG.82) :11°
Activation loop position:-4.2Å
αC-helix position:17.8Å
 
G-rich loop angle:50.9°
G-rich loop distance:15.9Å
G-rich loop rotation:42°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
UniprotMVLGKGSFGKVMLYAIKILCTMVEKRVLALLDPFLTQLHSCYFVMEYVNGGDLMYHIQQFLHKRGIIYRDLKLDNVMLIADFGMC
Structure:MVLGKGSFGKVMLYAIKILCTMVEKRVLALLDPFLTQLHSCYFVMEYVNGGDLMYHIQQFLHKRGIIYRDLKLDNVMLIADFGMC


Modified residues
Residue 638 (not in pocket)
Phosphorylated threonine
Residue 657 (not in pocket)
Phosphorylated serine
Orthosteric ligand
2D structure of the 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
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
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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 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

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL565612
Bioaffinities: 99 records for 65 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiens3-phosphoinositide dependent protein kinase-15.85.85.8pKi1
Homo sapiensAMP-activated protein kinase, alpha-1 subunit6.26.26.2pKi1
Homo sapiensBR serine/threonine-protein kinase 15.65.65.6pKi1
Homo sapiensCaM kinase I delta5.85.85.8pKi1
Homo sapiensCaM kinase II alpha5.55.55.5pKi1
Homo sapiensCaM kinase II beta5.65.65.6pKi1
Homo sapiensCaM kinase II delta7.57.57.5pKi1
Homo sapiensCaM kinase II gamma7.17.17.1pKi1
Homo sapienscGMP-dependent protein kinase 1 beta6.16.16.1pKi1
Homo sapiensCyclin-dependent kinase 15.95.95.9pKi1
Homo sapiensCyclin-dependent kinase 26.96.96.9pKi1
Homo sapiensCyclin-dependent kinase 55.55.55.5pKi1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 15.55.55.5pKi1
Homo sapiensDual specificity protein kinase CLK26.96.96.9pKd1
Homo sapiensDual-specificity tyrosine-phosphorylation regulated kinase 35.25.25.2pKi1
Homo sapiensEpidermal growth factor receptor erbB15.95.95.9pKi1
Homo sapiensFocal adhesion kinase 15.15.15.1pIC501
Homo sapiensGlycogen synthase kinase-3 alpha5.95.95.9pKd1
Homo sapiensGlycogen synthase kinase-3 alpha6.86.86.8pKi1
Homo sapiensGlycogen synthase kinase-3 beta6.16.16.1pIC501
Homo sapiensGlycogen synthase kinase-3 beta6.26.26.2pKd1
Homo sapiensGlycogen synthase kinase-3 beta6.76.76.7pKi1
Homo sapiensG protein-coupled receptor kinase 56.26.26.2pKi1
Homo sapiensLeucine-rich repeat serine/threonine-protein kinase 25.95.95.9pKi1
Homo sapiensLeukocyte tyrosine kinase receptor5.65.65.6pKi1
Homo sapiensMacrophage-stimulating protein receptor6.86.86.8pKi1
Homo sapiensMisshapen-like kinase 17.47.47.4pKd1
Homo sapiensMisshapen-like kinase 18.18.18.1pKi1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 45.85.85.8pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 46.86.86.8pKi1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 56.86.86.8pKi1
Homo sapiensPlatelet-derived growth factor receptor beta5.85.85.8pKi1
Homo sapiensProtein kinase C alpha8.78.78.7pIC503
Homo sapiensProtein kinase C alpha7.97.97.9pKd1
Homo sapiensProtein kinase C beta8.78.78.7pIC503
Homo sapiensProtein kinase C beta7.67.67.6pKd1
Mus musculusProtein kinase C beta6.66.66.6pIC501
Homo sapiensProtein kinase C delta8.98.98.9pIC503
Homo sapiensProtein kinase C delta8.38.38.3pKd1
Homo sapiensProtein kinase C epsilon8.28.28.2pIC503
Homo sapiensProtein kinase C eta8.28.28.2pIC503
Homo sapiensProtein kinase C gamma7.97.97.9pKi1
Homo sapiensProtein kinase C iota6.46.46.4pKi1
Homo sapiensProtein kinase C theta97.19pIC504
Homo sapiensProtein kinase C theta7.97.97.9pKd1
Homo sapiensProtein kinase C theta9.29.29.2pKi1
Homo sapiensProtein kinase C zeta5.35.35.3pIC501
Homo sapiensProtein kinase C zeta7.27.27.2pKi1
Homo sapiensProtein kinase N15.55.55.5pKd1
Homo sapiensProtein kinase N26.66.66.6pKi1
Homo sapiensPyruvate dehydrogenase kinase isoform 15.25.25.2pIC501
Homo sapiensReceptor protein-tyrosine kinase erbB-26.16.16.1pKi1
Homo sapiensRibosomal protein S6 kinase 16.86.86.8pKi1
Homo sapiensRibosomal protein S6 kinase alpha 36.96.96.9pKi2
Homo sapiensRibosomal protein S6 kinase alpha 65.85.85.8pKd2
Homo sapiensSerine/threonine-protein kinase 26.96.96.9pKi1
Homo sapiensSerine/threonine-protein kinase AKT6.36.36.3pKi1
Homo sapiensSerine/threonine-protein kinase AKT25.55.55.5pKi1
Homo sapiensSerine/threonine-protein kinase c-TAK1666pKi1
Homo sapiensSerine/threonine-protein kinase ICK5.25.25.2pKd1
Homo sapiensSerine/threonine-protein kinase MST26.96.96.9pKi1
Homo sapiensSerine/threonine-protein kinase PIM17.37.37.3pIC501
Homo sapiensSerine/threonine-protein kinase PIM15.15.15.1pKd1
Homo sapiensSerine/threonine-protein kinase PIM16.86.86.8pKi1
Homo sapiensSerine/threonine-protein kinase PIM28.88.88.8pKi1
Homo sapiensSerine/threonine-protein kinase PIM36.56.56.5pKi1
Homo sapiensSerine/threonine-protein kinase PLK17.27.27.2pKi1
Homo sapiensSerine/threonine-protein kinase Sgk26.26.26.2pKi1
Homo sapiensSerine/threonine-protein kinase TAO15.95.95.9pKi1
Homo sapiensTRAF2- and NCK-interacting kinase7.47.47.4pKd1
Homo sapiensTyrosine-protein kinase ABL5.55.55.5pIC501
Homo sapiensTyrosine-protein kinase FER6.56.56.5pKi1
Homo sapiensTyrosine-protein kinase FYN5.35.35.3pIC501
Homo sapiensTyrosine-protein kinase JAK15.15.15.1pIC502
Homo sapiensTyrosine-protein kinase JAK35.85.85.8pIC502
Homo sapiensTyrosine-protein kinase JAK36.26.26.2pKi2
Homo sapiensTyrosine-protein kinase receptor UFO555pIC501
Homo sapiensVascular endothelial growth factor receptor 25.45.45.4pIC501
Homo sapiensVascular endothelial growth factor receptor 26.46.46.4pKi1
Homo sapiensVascular endothelial growth factor receptor 35.35.35.3pIC501
Homo sapiensVascular endothelial growth factor receptor 36.56.56.5pKi1