4E1Z - chain A | Tyrosine kinase 2
Structure information
PDB:4E1Z
PubMed:22995073
Release date:2012-10-03
Resolution:2.5 Å
 
Kinase:Tyk2 (TYK2)
Family:JakA
Group:TK
Species:MOUSE
 
Quality Score:8
Missing Residues:0
Missing Atoms:0
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.9Å)
 
 
ASP rotation (xDFG.81) :19°
PHE rotation (xDFG.82) :17°
Activation loop position:-4.8Å
αC-helix position:18.4Å
 
G-rich loop angle:45.8°
G-rich loop distance:14.4Å
G-rich loop rotation:55.9°
2D & 3D views

The orthosteric binding pocket
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
UniprotRDLGEGHFGKVSLVAVKALGWQREIEILRTLYEHIVKYKGCQLVMEYVPLGSLRDYLPRYLHAQHYIHRDLAARNVLLIGDFGLA
Structure:RDLGEGHFGKVSLVAVKALGWQREIEILRTLYEHIVKYKGCQLVMEYVPLGSLRDYLPRYLHAQHYIHRALAARNVLLIGDFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 0MX
Ligand Name: N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide

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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
897
2 D
898
3 L
899
4 G
900
5 E
901
6 G
902
7 H
903
8 F
904
9 G
905
10 K
906
11 V
907
12 S
908
13 L
909
14 V
923
15 A
924
16 V
925
17 K
926
18 A
927
19 L
928
20 G
939
αC b.l IV
21 W
940
22 Q
941
23 R
942
24 E
943
25 I
944
26 E
945
27 I
946
28 L
947
29 R
948
30 T
949
31 L
950
32 Y
951
33 E
953
34 H
954
35 I
955
36 V
956
37 K
957
38 Y
958
39 K
959
40 G
960
IV V GK hinge linker αD αE
41 C
961
42 Q
971
43 L
972
44 V
973
45 M
974
46 E
975
47 Y
976
48 V
977
49 P
978
50 L
979
51 G
980
52 S
981
53 L
982
54 R
983
55 D
984
56 Y
985
57 L
986
58 P
987
59 R
988
60 Y
1009
αE VI c.l VII VIII x
61 L
1010
62 H
1011
63 A
1012
64 Q
1013
65 H
1014
66 Y
1015
67 I
1016
68 H
1017
69 R
1018
70 A
1019
71 L
1020
72 A
1021
73 A
1022
74 R
1023
75 N
1024
76 V
1025
77 L
1026
78 L
1027
79 I
1035
80 G
1036
DFG a.l
81 D
1037
82 F
1038
83 G
1039
84 L
1040
85 A
1041

Interaction pattern search
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Binding affinities
Ligand not found in ChEMBL.