2OSC - chain A | TEK receptor tyrosine kinase
Structure information
PDB:2OSC
PubMed:17350837
Release date:2007-03-20
Resolution:2.8 Å
 
Kinase:TEK (TIE2)
Family:Tie
Group:TK
Species:HUMAN
 
Quality Score:3.6
Missing Residues:10
Missing Atoms:24
DFG conformation:out
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.8Å)
 
 
ASP rotation (xDFG.81) :198°
PHE rotation (xDFG.82) :185°
Activation loop position:2.8Å
αC-helix position:18.2Å
 
G-rich loop angle:-
G-rich loop distance:-
G-rich loop rotation:-
2D & 3D views

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


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: MUH
Ligand Name: N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

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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 _
_
2 _
_
3 _
_
4 _
_
5 _
_
6 _
_
7 _
_
8 _
_
9 _
_
10 Q
837
11 V
838
12 L
839
13 K
840
14 A
852
15 A
853
16 I
854
17 K
855
18 R
856
19 M
857
20 D
868
αC b.l IV
21 F
869
22 A
870
23 G
871
24 E
872
25 L
873
26 E
874
27 V
875
28 L
876
29 C
877
30 K
878
31 L
879
32 G
880
33 P
883
34 N
884
35 I
885
36 I
886
37 N
887
38 L
888
39 L
889
40 G
890
IV V GK hinge linker αD αE
41 A
891
42 Y
899
43 L
900
44 A
901
45 I
902
46 E
903
47 Y
904
48 A
905
49 P
906
50 H
907
51 G
908
52 N
909
53 L
910
54 L
911
55 D
912
56 F
913
57 L
914
58 R
915
59 K
916
60 Y
954
αE VI c.l VII VIII x
61 L
955
62 S
956
63 Q
957
64 K
958
65 Q
959
66 F
960
67 I
961
68 H
962
69 R
963
70 D
964
71 L
965
72 A
966
73 A
967
74 R
968
75 N
969
76 I
970
77 L
971
78 V
972
79 I
980
80 A
981
DFG a.l
81 D
982
82 F
983
83 G
984
84 L
985
85 _
_

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Binding affinities
ChEMBL ID:CHEMBL245549
Bioaffinities: 2 records for 2 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensTyrosine-protein kinase TIE-27.87.87.8pIC501
Homo sapiensVascular endothelial growth factor receptor 27.27.27.2pIC501