4RA5 - chain B (model A) | Protein kinase C theta
Structure information
PDB:4RA5
PubMed:25254961
Release date:2014-10-08
Resolution:2.61 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 (2.8Å)
 
 
ASP rotation (xDFG.81) :
PHE rotation (xDFG.82) :
Activation loop position:-3.9Å
αC-helix position:17.3Å
 
G-rich loop angle:56.9°
G-rich loop distance:18.2Å
G-rich loop rotation:51.5°
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
UniprotKMLGKGSFGKVFLFAIKALCTMVEKRVLSLAWPFLTHMFCTFFVMEYLNGGDLMYHIQSFLHSKGIVYRDLKLDNILLIADFGMC
Structure:KMLGKGSFGKVFLFAIKALCTMVEKRVLSLAWPFLTHMFCTFFVMEYLNGGDLMYHIQSFLHSKGIVYRDLKLDNILLIADFGMC


Modified residues
Residue 676 (not in pocket)
Phosphorylated serine
Residue 695 (not in pocket)
Phosphorylated serine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 3L0
Ligand Name: (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

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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 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

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL3355117
Bioaffinities: 1 record for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensProtein kinase C theta8.48.48.4pIC501