PDB-code
| Kinase structure | |
| Kinase: | CDKL2 |
| Family: | CDKL |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1983 |
| PDB: | 4AAA |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2011-12-21 |
| PubMed: | 29420175 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | DKI |
 | |
| More entries for 4AAA | |||||
| 4AAA | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 57.6° (17.2Å) |
| G-rich loop rotation: | 20.3° |
| Quality Score: | 9.1 |
| Resolution: | 1.53 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 9 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I4 | Ligand No | Protein No |
| Pocket alignment | |
| Uniprot sequence: | GLVGEGSYGMVMKVAIKKFIAMREIKLLKQLRENLVNLLEVYLVFEFVD-HTILDDLELFCHSHNIIHRDIKPENILVLCDFGFA |
| Sequence structure: | GLVGEGSYGMVMKVAIKKFIAMREIKLLKQLRENLVNLLEVYLVFEFVD_HTILDDLELFCHSHNIIHRDIKPENILVLCDFGFA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL261720 |
| Bioaffinities: | 7 records for 5 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Dual specificity protein kinase CLK3 | 7.5 | 7.5 | 7.5 | pIC50 | 1 |
| Homo sapiens | Dual specificty protein kinase CLK1 | 8.1 | 8.1 | 8.1 | pIC50 | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 6.7 | 6.7 | 6.9 | pIC50 | 2 |
| Homo sapiens | Interferon-induced, double-stranded RNA-activated protein kinase | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 7.5 | 7.5 | 7.5 | 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 G 8 | 2 L 9 | 3 V 10 | 4 G 11 | 5 E 12 | 6 G 13 | 7 S 14 | 8 Y 15 | 9 G 16 | 10 M 17 | 11 V 18 | 12 M 19 | 13 K 20 | 14 V 30 | 15 A 31 | 16 I 32 | 17 K 33 | 18 K 34 | 19 F 35 | 20 I 47 |
| • | • | •• | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 48 | 22 M 49 | 23 R 50 | 24 E 51 | 25 I 52 | 26 K 53 | 27 L 54 | 28 L 55 | 29 K 56 | 30 Q 57 | 31 L 58 | 32 R 59 | 33 E 61 | 34 N 62 | 35 L 63 | 36 V 64 | 37 N 65 | 38 L 66 | 39 L 67 | 40 E 68 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 69 | 42 Y 77 | 43 L 78 | 44 V 79 | 45 F 80 | 46 E 81 | 47 F 82 | 48 V 83 | 49 D 84 | 50 _ _ | 51 H 85 | 52 T 86 | 53 I 87 | 54 L 88 | 55 D 89 | 56 D 90 | 57 L 91 | 58 E 92 | 59 L 93 | 60 F 116 |
| • | • | •• | ••• | • | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 117 | 62 H 118 | 63 S 119 | 64 H 120 | 65 N 121 | 66 I 122 | 67 I 123 | 68 H 124 | 69 R 125 | 70 D 126 | 71 I 127 | 72 K 128 | 73 P 129 | 74 E 130 | 75 N 131 | 76 I 132 | 77 L 133 | 78 V 134 | 79 L 142 | 80 C 143 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 144 | 82 F 145 | 83 G 146 | 84 F 147 | 85 A 148 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
