4E1Z - chain A | Tyrosine kinase 2
Structure information
PDB: | 4E1Z |
PubMed: | 22995073 |
Release date: | 2012-10-03 |
Resolution: | 2.5 Å |
Kinase: | Tyk2 (TYK2) |
Family: | JakA |
Group: | TK |
Species: | MOUSE |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.9Å) |
ASP rotation (xDFG.81) : | 19° |
PHE rotation (xDFG.82) : | 17° |
Activation loop position: | -4.8Å |
αC-helix position: | 18.4Å |
G-rich loop angle: | 45.8° |
G-rich loop distance: | 14.4Å |
G-rich loop rotation: | 55.9° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I4
H-bond protein
I5
H-bond protein
Binding pocket sequence
Uniprot | RDLGEGHFGKVSLVAVKALGWQREIEILRTLYEHIVKYKGCQLVMEYVPLGSLRDYLPRYLHAQHYIHRDLAARNVLLIGDFGLA |
Structure: | RDLGEGHFGKVSLVAVKALGWQREIEILRTLYEHIVKYKGCQLVMEYVPLGSLRDYLPRYLHAQHYIHRALAARNVLLIGDFGLA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 0MX
Ligand Name: N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
- Download image
- 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 R 897 | 2 D 898 | 3 L 899 | 4 G 900 | 5 E 901 | 6 G 902 | 7 H 903 | 8 F 904 | 9 G 905 | 10 K 906 | 11 V 907 | 12 S 908 | 13 L 909 | 14 V 923 | 15 A 924 | 16 V 925 | 17 K 926 | 18 A 927 | 19 L 928 | 20 G 939 |
■ | ■ | ■ | ■▲ | ■ | ■ | ■ | ■ | ■ | ■ | ||||||||||
αC | b.l | IV | |||||||||||||||||
21 W 940 | 22 Q 941 | 23 R 942 | 24 E 943 | 25 I 944 | 26 E 945 | 27 I 946 | 28 L 947 | 29 R 948 | 30 T 949 | 31 L 950 | 32 Y 951 | 33 E 953 | 34 H 954 | 35 I 955 | 36 V 956 | 37 K 957 | 38 Y 958 | 39 K 959 | 40 G 960 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 C 961 | 42 Q 971 | 43 L 972 | 44 V 973 | 45 M 974 | 46 E 975 | 47 Y 976 | 48 V 977 | 49 P 978 | 50 L 979 | 51 G 980 | 52 S 981 | 53 L 982 | 54 R 983 | 55 D 984 | 56 Y 985 | 57 L 986 | 58 P 987 | 59 R 988 | 60 Y 1009 |
■ | ▲ | ■♦ | ■▲▲ | ■ | ■ | ■ | |||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 1010 | 62 H 1011 | 63 A 1012 | 64 Q 1013 | 65 H 1014 | 66 Y 1015 | 67 I 1016 | 68 H 1017 | 69 R 1018 | 70 A 1019 | 71 L 1020 | 72 A 1021 | 73 A 1022 | 74 R 1023 | 75 N 1024 | 76 V 1025 | 77 L 1026 | 78 L 1027 | 79 I 1035 | 80 G 1036 |
■▲▲ | ■ | ■ | ■ | ||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 1037 | 82 F 1038 | 83 G 1039 | 84 L 1040 | 85 A 1041 | |||||||||||||||
■ |
Binding affinities
Ligand not found in ChEMBL.