4X3J - chain A | TEK receptor tyrosine kinase
Structure information
| PDB: | 4X3J |
| PubMed: | 25437144 |
| Release date: | 2014-12-24 |
| Resolution: | 2.5 Å |
| Kinase: | TEK (TIE2) |
| Family: | Tie |
| Group: | TK |
| Species: | HUMAN |
| Quality Score: | 3.6 |
| Missing Residues: | 19 |
| Missing Atoms: | 0 |
| DFG conformation: | out |
| αC-helix conformation: | na |
| Salt bridge KIII.17 and EαC.24: | Yes (3.9Å) |
| ASP rotation (xDFG.81) : | 204° |
| PHE rotation (xDFG.82) : | 170° |
| Activation loop position: | 2.6Å |
| αC-helix position: | 0Å |
| G-rich loop angle: | - |
| G-rich loop distance: | - |
| G-rich loop rotation: | - |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
| Uniprot | DVIGEGNFGQVLKAAIKRMDFAGELEVLCKLGPNIINLLGAYLAIEYAPHGNLLDFLRKYLSQKQFIHRDLAARNILVIADFGLS |
| Structure: | __________VLKAAIK______ELEVLCKLGPNIINLL__YLAIEYAPHGNLLDFLRKYLSQKQFIHRNLAARNILVIADFGL_ |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 3WR
Ligand Name: 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
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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 _ _ | 10 _ _ | 11 V 838 | 12 L 839 | 13 K 840 | 14 A 852 | 15 A 853 | 16 I 854 | 17 K 855 | 18 _ _ | 19 _ _ | 20 _ _ |
| ■ | |||||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 _ _ | 22 _ _ | 23 _ _ | 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 _ _ |
| ■▲ | ■ | ■ | ■ | ■ | ■ | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 _ _ | 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 1000 | 85 _ _ | |||||||||||||||
| ■▲ | ■♦♦ | ||||||||||||||||||
Binding affinities
Ligand not found in ChEMBL.