4NFN - chain A (model A) | Tau tubulin kinase 1
Structure information
| PDB: | 4NFN |
| PubMed: | 24637750 |
| Release date: | 2014-02-05 |
| Resolution: | 1.42 Å |
| Kinase: | TTBK1 |
| Family: | TTBK |
| Group: | CK1 |
| Species: | HUMAN |
| Quality Score: | 9.2 |
| Missing Residues: | 0 |
| Missing Atoms: | 8 |
| DFG conformation: | in |
| αC-helix conformation: | in |
| Salt bridge KIII.17 and EαC.24: | Yes (2.9Å) |
| ASP rotation (xDFG.81) : | 355° |
| PHE rotation (xDFG.82) : | 357° |
| Activation loop position: | -3.8Å |
| αC-helix position: | 17.9Å |
| G-rich loop angle: | 60° |
| G-rich loop distance: | 18.3Å |
| G-rich loop rotation: | 22.9° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I2
H-bond protein
I7
H-bond protein
Binding pocket sequence
| Uniprot | KKIGGGGFGEIYEVALKVEVLKMEVAVLKKLQDHVCRFIGCYVVMQLQG-RNLADLRRSAIHSVGFLHRDIKPSNFAMMLDFGLA |
| Structure: | KKIGGGGFGEIYEVALKVEVLKMEVAVLKKLQDHVCRFIGCYVVMQLQG_RNLADLRRSAIHSVGFLHRDIKPSNFAMMLDFGLA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 2KC
Ligand Name: 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
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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 K 38 | 2 K 39 | 3 I 40 | 4 G 41 | 5 G 42 | 6 G 43 | 7 G 44 | 8 F 45 | 9 G 46 | 10 E 47 | 11 I 48 | 12 Y 49 | 13 E 50 | 14 V 60 | 15 A 61 | 16 L 62 | 17 K 63 | 18 V 64 | 19 E 65 | 20 V 73 |
| ■ | ■ | ■ | ■ | ■ | ■▲ | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 74 | 22 K 75 | 23 M 76 | 24 E 77 | 25 V 78 | 26 A 79 | 27 V 80 | 28 L 81 | 29 K 82 | 30 K 83 | 31 L 84 | 32 Q 85 | 33 D 88 | 34 H 89 | 35 V 90 | 36 C 91 | 37 R 92 | 38 F 93 | 39 I 94 | 40 G 95 |
| ■▲ | ■ | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C 96 | 42 Y 104 | 43 V 105 | 44 V 106 | 45 M 107 | 46 Q 108 | 47 L 109 | 48 Q 110 | 49 G 111 | 50 _ _ | 51 R 112 | 52 N 113 | 53 L 114 | 54 A 115 | 55 D 116 | 56 L 117 | 57 R 118 | 58 R 119 | 59 S 120 | 60 A 144 |
| ■ | ■ | ■ | ■▲ | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 145 | 62 H 146 | 63 S 147 | 64 V 148 | 65 G 149 | 66 F 150 | 67 L 151 | 68 H 152 | 69 R 153 | 70 D 154 | 71 I 155 | 72 K 156 | 73 P 157 | 74 S 158 | 75 N 159 | 76 F 160 | 77 A 161 | 78 M 162 | 79 M 174 | 80 L 175 |
| ■ | ▲ | ■ | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 176 | 82 F 177 | 83 G 178 | 84 L 179 | 85 A 180 | |||||||||||||||
| ■▲● | |||||||||||||||||||
Binding affinities
Ligand not found in ChEMBL.