2WQB - chain A | TEK receptor tyrosine kinase
Structure information
PDB: | 2WQB |
PubMed: | 19854647 |
Release date: | 2009-11-03 |
Resolution: | 2.95 Å |
Kinase: | TEK (TIE2) |
Family: | Tie |
Group: | TK |
Species: | HUMAN |
Quality Score: | 6.2 |
Missing Residues: | 6 |
Missing Atoms: | 14 |
DFG conformation: | out-like |
αC-helix conformation: | na |
Salt bridge KIII.17 and EαC.24: | No |
ASP rotation (xDFG.81) : | 110° |
PHE rotation (xDFG.82) : | 228° |
Activation loop position: | -1Å |
αC-helix position: | 0Å |
G-rich loop angle: | 63.4° |
G-rich loop distance: | 19.2Å |
G-rich loop rotation: | 22.5° |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | DVIGEGNFGQVLKAAIKRMDFAGELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRDLAARNILVIADFGLS |
Structure: | DVIGEG__GQVLKAAIKRM____ELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRNLAARNILVIADFGLS |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: QQ1
Ligand Name: 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
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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 D 828 | 2 V 829 | 3 I 830 | 4 G 831 | 5 E 832 | 6 G 833 | 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 _ _ |
■ | ■ | ■ | ■ | ■ | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 _ _ | 22 _ _ | 23 _ _ | 24 E 859 | 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 N 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 | |||||||||||||||
■♦ |
Binding affinities
ChEMBL ID:CHEMBL1079589Bioaffinities: 1 record for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Tyrosine-protein kinase TIE-2 | 6.3 | 6.3 | 6.3 | pIC50 | 1 |