4KAO - chain B | Protein tyrosine kinase 2
Structure information
PDB:4KAO
PubMed:23973211
Release date:2013-09-11
Resolution:2.39 Å
 
Kinase:PTK2 (FAK)
Family:FAK
Group:TK
Species:HUMAN
 
Quality Score:7.2
Missing Residues:2
Missing Atoms:0
DFG conformation:out
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (3.7Å)
 
 
ASP rotation (xDFG.81) :184°
PHE rotation (xDFG.82) :182°
Activation loop position:2.5Å
αC-helix position:17.8Å
 
G-rich loop angle:64.1°
G-rich loop distance:19.1Å
G-rich loop rotation:89.1°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
O2
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotRCIGEGQFGDVHQVAIKTCKFLQEALTMRQFDPHIVKLIGVWIIMELCTLGELRSFLQVYLESKRFVHRDIAARNVLVLGDFGLS
Structure:RCIGEGQFGDVHQVAIKTCKFLQEALTMRQFDPHIVKLIGVWIIMELCTLGELRSFLQVYLESKRFVHRDIAARNVLVLGDFG__


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: KAO
Ligand Name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea

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  • LABELS
  • KLIFS residue #
  • Amino Acid
  • None
  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
  • None
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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 R
426
2 C
427
3 I
428
4 G
429
5 E
430
6 G
431
7 Q
432
8 F
433
9 G
434
10 D
435
11 V
436
12 H
437
13 Q
438
14 V
451
15 A
452
16 I
453
17 K
454
18 T
455
19 C
456
20 K
467
αC b.l IV
21 F
468
22 L
469
23 Q
470
24 E
471
25 A
472
26 L
473
27 T
474
28 M
475
29 R
476
30 Q
477
31 F
478
32 D
479
33 P
481
34 H
482
35 I
483
36 V
484
37 K
485
38 L
486
39 I
487
40 G
488
IV V GK hinge linker αD αE
41 V
489
42 W
496
43 I
497
44 I
498
45 M
499
46 E
500
47 L
501
48 C
502
49 T
503
50 L
504
51 G
505
52 E
506
53 L
507
54 R
508
55 S
509
56 F
510
57 L
511
58 Q
512
59 V
513
60 Y
536
αE VI c.l VII VIII x
61 L
537
62 E
538
63 S
539
64 K
540
65 R
541
66 F
542
67 V
543
68 H
544
69 R
545
70 D
546
71 I
547
72 A
548
73 A
549
74 R
550
75 N
551
76 V
552
77 L
553
78 V
554
79 L
562
80 G
563
DFG a.l
81 D
564
82 F
565
83 G
566
84 _
_
85 _
_

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Binding affinities
ChEMBL ID:CHEMBL2425156
Bioaffinities: 2 records for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensFocal adhesion kinase 15.25.25.2pIC501
Homo sapiensFocal adhesion kinase 16.16.16.1pKd1