PDB-code
| Kinase structure | |
| Kinase: | CSNK2A1 (CK2a1) |
| Family: | CK2 |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1549 |
| PDB: | 8AEC |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2022-10-12 |
| PubMed: | 36426237 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | ATP |
 | |
| More entries for 8AEC | |||||
| 8AEC | Alternative model: | B | Chain: | A | |
| 8AEC | Alternative model: | C | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 53.9° (16.7Å) |
| G-rich loop rotation: | 43.6° |
| Quality Score: | 8 |
| Resolution: | 1.09 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I2 I4 I5 I6 I7 I10 | Ligand Yes Yes No No Yes Yes No | Protein Yes No Yes Yes No Yes Yes | |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | LW3 | ||||||||||||||||||
 | |||||||||||||||||||
| Pocket alignment | |
| Uniprot sequence: | RKLGRGKYSEVFEVVVKILKIKREIKILENLRPNIITLADIALVFEHVN-NTDFKQ--LYCHSMGIMHRDVKPHNVMILIDWGLA |
| Sequence structure: | RKLGRGKYSEVFEVVVKILKIKREIKILENLRPNIITLADIALVFEHVN_NTDFKQ__LYCHSMGIMHRDVKPHNVMILIDWGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL14249 |
| Bioaffinities: | 4 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase-activated protein kinase 2 | 5.2 | 4.9 | 5.6 | pIC50 | 3 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 5.6 | 5.6 | 5.6 | pKd | 1 |
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 R 43 | 2 K 44 | 3 L 45 | 4 G 46 | 5 R 47 | 6 G 48 | 7 K 49 | 8 Y 50 | 9 S 51 | 10 E 52 | 11 V 53 | 12 F 54 | 13 E 55 | 14 V 65 | 15 V 66 | 16 V 67 | 17 K 68 | 18 I 69 | 19 L 70 | 20 K 77 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 78 | 22 K 79 | 23 R 80 | 24 E 81 | 25 I 82 | 26 K 83 | 27 I 84 | 28 L 85 | 29 E 86 | 30 N 87 | 31 L 88 | 32 R 89 | 33 P 92 | 34 N 93 | 35 I 94 | 36 I 95 | 37 T 96 | 38 L 97 | 39 A 98 | 40 D 99 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 100 | 42 A 110 | 43 L 111 | 44 V 112 | 45 F 113 | 46 E 114 | 47 H 115 | 48 V 116 | 49 N 117 | 50 _ _ | 51 N 118 | 52 T 119 | 53 D 120 | 54 F 121 | 55 K 122 | 56 Q 123 | 57 _ _ | 58 _ _ | 59 L 124 | 60 Y 146 |
| • | •• | •• | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 147 | 62 H 148 | 63 S 149 | 64 M 150 | 65 G 151 | 66 I 152 | 67 M 153 | 68 H 154 | 69 R 155 | 70 D 156 | 71 V 157 | 72 K 158 | 73 P 159 | 74 H 160 | 75 N 161 | 76 V 162 | 77 M 163 | 78 I 164 | 79 L 173 | 80 I 174 |
| •• | •• | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 175 | 82 W 176 | 83 G 177 | 84 L 178 | 85 A 179 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
