PDB-code
| Kinase structure | |
| Kinase: | TBK1 |
| Family: | IKK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2237 |
| PDB: | 4IM0 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-03-06 |
| PubMed: | 23453972 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 1FV |
 | |
| More entries for 4IM0 | |||||
| 4IM0 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 52.6° (15.5Å) |
| G-rich loop rotation: | 57.1° |
| Quality Score: | 8.6 |
| Resolution: | 2.4 Å |
| Missing Residues: | 2 |
| Missing Atoms: | 6 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I11 | Ligand Yes | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | DILGQGATANVFRFAIKVFVQMREFEVLKKLNKNIVKLFAIVLIMEFCPCGSLYTVLEEHLRENGIVHRDIKPGNIMRLTDFGAA |
| Sequence structure: | DILGQGATANVFRFAIKVFVQMREFEVLKKLNKNIVKLFAIVLIMEFCPCGSLYTVLEEHLRENGIVHRNIKPGNIMRLTDFG__ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3605057 |
| Bioaffinities: | 5 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Pyruvate dehydrogenase kinase isoform 1 | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase ULK1 | 6.8 | 6.8 | 8.5 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase ULK2 | 6.6 | 6.6 | 9 | pIC50 | 2 |
Kinase-ligand interaction pattern
• 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 13 | 2 I 14 | 3 L 15 | 4 G 16 | 5 Q 17 | 6 G 18 | 7 A 19 | 8 T 20 | 9 A 21 | 10 N 22 | 11 V 23 | 12 F 24 | 13 R 25 | 14 F 35 | 15 A 36 | 16 I 37 | 17 K 38 | 18 V 39 | 19 F 40 | 20 V 51 |
| • | • | • | • | • | • | • | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 Q 52 | 22 M 53 | 23 R 54 | 24 E 55 | 25 F 56 | 26 E 57 | 27 V 58 | 28 L 59 | 29 K 60 | 30 K 61 | 31 L 62 | 32 N 63 | 33 K 65 | 34 N 66 | 35 I 67 | 36 V 68 | 37 K 69 | 38 L 70 | 39 F 71 | 40 A 72 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 73 | 42 V 83 | 43 L 84 | 44 I 85 | 45 M 86 | 46 E 87 | 47 F 88 | 48 C 89 | 49 P 90 | 50 C 91 | 51 G 92 | 52 S 93 | 53 L 94 | 54 Y 95 | 55 T 96 | 56 V 97 | 57 L 98 | 58 E 99 | 59 E 100 | 60 H 125 |
| • | • | •• | ••• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 126 | 62 R 127 | 63 E 128 | 64 N 129 | 65 G 130 | 66 I 131 | 67 V 132 | 68 H 133 | 69 R 134 | 70 N 135 | 71 I 136 | 72 K 137 | 73 P 138 | 74 G 139 | 75 N 140 | 76 I 141 | 77 M 142 | 78 R 143 | 79 L 155 | 80 T 156 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 157 | 82 F 158 | 83 G 159 | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
