2OO8 - chain X | TEK receptor tyrosine kinase
Structure information
PDB: | 2OO8 |
PubMed: | 17350837 |
Release date: | 2007-03-20 |
Resolution: | 2.2 Å |
Kinase: | TEK (TIE2) |
Family: | Tie |
Group: | TK |
Species: | HUMAN |
Quality Score: | 4 |
Missing Residues: | 9 |
Missing Atoms: | 27 |
DFG conformation: | out |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (3.7Å) |
ASP rotation (xDFG.81) : | 196° |
PHE rotation (xDFG.82) : | 185° |
Activation loop position: | 2.8Å |
αC-helix position: | 18.4Å |
G-rich loop angle: | - |
G-rich loop distance: | - |
G-rich loop rotation: | - |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I7
H-bond protein
Binding pocket sequence
Uniprot | DVIGEGNFGQVLKAAIKRMDFAGELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRDLAARNILVIADFGLS |
Structure: | ________GQVLKAAIKRMDFAGELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRDLAARNILVIADFGL_ |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: RAJ
Ligand Name: N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
- En/disable resizing interacting res.
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 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 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 _ _ | |||||||||||||||
■▲ | ■♦ | ■ |
Binding affinities
ChEMBL ID:CHEMBL221484Bioaffinities: 5 records for 2 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Tyrosine-protein kinase TIE-2 | 9 | 9 | 9 | pIC50 | 2 |
Homo sapiens | Vascular endothelial growth factor receptor 2 | 8.7 | 8.7 | 8.7 | pIC50 | 3 |