6MWE - chain A (model A) | TEK receptor tyrosine kinase
Structure information
PDB:6MWE
PubMed:28838996
Release date:2018-11-21
Resolution:2.05 Å
 
Kinase:TEK (TIE2)
Family:Tie
Group:TK
Species:HUMAN
 
Quality Score:6.8
Missing Residues:3
Missing Atoms:25
DFG conformation:out
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.5Å)
 
 
ASP rotation (xDFG.81) :197°
PHE rotation (xDFG.82) :189°
Activation loop position:2.4Å
αC-helix position:18.2Å
 
G-rich loop angle:67.4°
G-rich loop distance:20.6Å
G-rich loop rotation:47.7°
Other models from this PDB:
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
O1
H-bond protein
O2
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotDVIGEGNFGQVLKAAIKRMDFAGELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRDLAARNILVIADFGLS
Structure:DVIGEGNFGQVLKAAIKRM___GELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRDLAARNILVIADFGLS


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 919
Ligand Name: 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

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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 D
828
2 V
829
3 I
830
4 G
831
5 E
832
6 G
833
7 N
834
8 F
835
9 G
836
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 _
_
αC b.l IV
21 _
_
22 _
_
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 S
986

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL1738757
Bioaffinities: 68 records for 63 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensBreakpoint cluster region protein6.46.46.4pKd2
Homo sapiensc-Jun N-terminal kinase 14.64.64.6pKd1
Homo sapiensc-Jun N-terminal kinase 2666pKd1
Homo sapiensc-Jun N-terminal kinase 37.17.17.1pKd1
Homo sapiensCyclin-dependent kinase 1666pKd1
Homo sapiensCyclin-dependent kinase 26.76.76.7pKd1
Homo sapiensCyclin-dependent kinase 35.65.65.6pKd1
Homo sapiensCyclin-dependent kinase 45.85.85.8pKd1
Homo sapiensCyclin-dependent kinase 55.85.85.8pKd1
Homo sapiensDiscoidin domain-containing receptor 26.16.16.1pKd1
Homo sapiensDual specificity protein kinase CLK45.65.65.6pKd1
Homo sapiensDual specificity testis-specific protein kinase 28.78.78.7pKd1
Homo sapiensDual specificty protein kinase CLK15.75.75.7pKd1
Homo sapiensEpithelial discoidin domain-containing receptor 16.66.66.6pKd1
Homo sapiensEukaryotic translation initiation factor 2-alpha kinase 16.26.26.2pKd1
Homo sapiensHepatocyte growth factor receptor6.96.96.9pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 15.65.65.6pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 44.64.64.6pKd1
Homo sapiensLIM domain kinase 16.36.36.3pKd1
Homo sapiensLIM domain kinase 25.55.55.5pKd1
Homo sapiensMacrophage-stimulating protein receptor6.16.16.1pKd1
Homo sapiensMAP kinase-activated protein kinase 25.35.35.3pKd1
Homo sapiensMAP kinase p38 alpha5.65.65.6pKd1
Homo sapiensMitogen-activated protein kinase 156.66.66.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 115.55.55.5pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 16.36.36.3pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 2666pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 45.65.65.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 55.45.45.4pKd1
Homo sapiensMixed lineage kinase 76.46.46.4pKd1
Homo sapiensMyosin light chain kinase, smooth muscle5.75.75.7pKd1
Homo sapiensNerve growth factor receptor Trk-A6.66.66.6pKd1
Homo sapiensNon-receptor tyrosine-protein kinase TNK17.37.37.3pKd1
Homo sapiensProtein tyrosine kinase 2 beta555pKd1
Homo sapiensReceptor-interacting serine/threonine-protein kinase 35.95.95.9pKd1
Homo sapiensRibosomal protein S6 kinase alpha 44.94.94.9pKd2
Homo sapiensSerine/threonine-protein kinase A-Raf4.54.54.5pKd1
Homo sapiensSerine/threonine-protein kinase B-raf4.64.64.6pKd1
Homo sapiensSerine/threonine-protein kinase/endoribonuclease IRE15.55.55.5pKd1
Homo sapiensSerine/threonine-protein kinase MST14.64.64.6pKd1
Homo sapiensSerine/threonine-protein kinase MST24.94.94.9pKd1
Homo sapiensSerine/threonine-protein kinase PCTAIRE-16.56.56.5pKd1
Homo sapiensSerine/threonine-protein kinase PCTAIRE-28.28.28.2pKd1
Homo sapiensSerine/threonine-protein kinase PLK45.45.45.4pKd1
Homo sapiensSerine/threonine-protein kinase TAO34.94.94.9pKd1
Homo sapiensTRAF2- and NCK-interacting kinase5.75.75.7pKd1
Homo sapiensTyrosine-protein kinase ABL6.56.56.5pKd1
Homo sapiensTyrosine-protein kinase ABL26.96.96.9pKd1
Homo sapiensTyrosine-protein kinase BTK5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase CSK6.46.46.4pKd1
Homo sapiensTyrosine-protein kinase FER5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase FES6.26.26.2pKd1
Homo sapiensTyrosine-protein kinase FRK5.85.85.8pKd1
Homo sapiensTyrosine-protein kinase FYN5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase HCK6.86.86.8pKd1
Homo sapiensTyrosine-protein kinase JAK25.45.45.4pKd2
Homo sapiensTyrosine-protein kinase LCK6.86.86.8pKd1
Homo sapiensTyrosine-protein kinase Lyn6.36.36.3pKd1
Homo sapiensTyrosine-protein kinase receptor FLT36.16.16.1pKd1
Homo sapiensTyrosine-protein kinase receptor RET5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase SRC5.25.25.2pKd1
Homo sapiensTyrosine-protein kinase SYK5.75.75.7pKd1
Homo sapiensTyrosine-protein kinase YES8.68.68.8pIC502
Homo sapiensTyrosine-protein kinase YES5.85.85.8pKd1