PDB-code
| Kinase structure | |
| Kinase: | CDKL5 |
| Family: | CDKL |
| Group: | CMGC |
| Species: | HUMAN |
| PDB: | 8CIE |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-06-14 |
| PubMed: | 37084253 |
| Chain: | A |
| Orthosteric ligand: | US0 |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 50.7° (15.4Å) |
| G-rich loop rotation: | 44.5° |
| Quality Score: | 8 |
| Resolution: | 2.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 27 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | ||||
| Pocket alignment | |
| Uniprot sequence: | GVVGEGAYGVVLKVAIKKFTTLRELKMLRTLKENIVELKEAYLVFEYVE-KNMLELLEEWCHKNDIVHRDIKPENLLILCDFGFA |
| Sequence structure: | GVVGEGAYGVVLKVAIKKFTTLRELKMLRTLKENIVELKEAYLVFEYVE_KNMLELLEEWCHKNDIVHRDIKPENLLILCDFGFA |
| Ligand affinity | |
| Ligand not found in ChEMBL. | |
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 17 | 2 V 18 | 3 V 19 | 4 G 20 | 5 E 21 | 6 G 22 | 7 A 23 | 8 Y 24 | 9 G 25 | 10 V 26 | 11 V 27 | 12 L 28 | 13 K 29 | 14 V 39 | 15 A 40 | 16 I 41 | 17 K 42 | 18 K 43 | 19 F 44 | 20 T 56 |
| • | •• | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 57 | 22 L 58 | 23 R 59 | 24 E 60 | 25 L 61 | 26 K 62 | 27 M 63 | 28 L 64 | 29 R 65 | 30 T 66 | 31 L 67 | 32 K 68 | 33 E 70 | 34 N 71 | 35 I 72 | 36 V 73 | 37 E 74 | 38 L 75 | 39 K 76 | 40 E 77 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 78 | 42 Y 86 | 43 L 87 | 44 V 88 | 45 F 89 | 46 E 90 | 47 Y 91 | 48 V 92 | 49 E 93 | 50 _ _ | 51 K 94 | 52 N 95 | 53 M 96 | 54 L 97 | 55 E 98 | 56 L 99 | 57 L 100 | 58 E 101 | 59 E 102 | 60 W 125 |
| • | • | • | ••• | •• | • | • | ••• | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 126 | 62 H 127 | 63 K 128 | 64 N 129 | 65 D 130 | 66 I 131 | 67 V 132 | 68 H 133 | 69 R 134 | 70 D 135 | 71 I 136 | 72 K 137 | 73 P 138 | 74 E 139 | 75 N 140 | 76 L 141 | 77 L 142 | 78 I 143 | 79 L 151 | 80 C 152 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 153 | 82 F 154 | 83 G 155 | 84 F 156 | 85 A 157 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
