PDB-code
| Kinase structure | |
| Kinase: | CDK4 |
| Family: | CDK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1976 |
| PDB: | 7SJ3 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2022-11-02 |
| PubMed: | 36446794 |
| Chain: | A |
| Orthosteric ligand: | 6ZV |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 52.4° (16.6Å) |
| G-rich loop rotation: | 61.8° |
| Quality Score: | 8 |
| Resolution: | 2.51 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | FP-II | |||
| Pocket alignment | |
| Uniprot sequence: | AEIGVGAYGTVYKVALKSVSTVREVALLRRLEPNVVRLMDVTLVFEHVD-QDLRTYLDKFLHANCIVHRDLKPENILVLADFGLA |
| Sequence structure: | AEIGVGAYGTVYKVALKSVSTVREVALLRRLEPNVVRLMDVTLVFEHVD_QDLRTYLDKFLHANCIVHRDLKPENILVLADFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3301610 |
| Bioaffinities: | 7 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Cyclin-dependent kinase 1 | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Cyclin-dependent kinase 4 | 8.7 | 8.7 | 8.8 | pIC50 | 3 |
| Homo sapiens | Cyclin-dependent kinase 6 | 8.1 | 8 | 8.7 | pIC50 | 3 |
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 A 10 | 2 E 11 | 3 I 12 | 4 G 13 | 5 V 14 | 6 G 15 | 7 A 16 | 8 Y 17 | 9 G 18 | 10 T 19 | 11 V 20 | 12 Y 21 | 13 K 22 | 14 V 32 | 15 A 33 | 16 L 34 | 17 K 35 | 18 S 36 | 19 V 37 | 20 S 52 |
| • | • | • | • | • | •• | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 53 | 22 V 54 | 23 R 55 | 24 E 56 | 25 V 57 | 26 A 58 | 27 L 59 | 28 L 60 | 29 R 61 | 30 R 62 | 31 L 63 | 32 E 64 | 33 P 69 | 34 N 70 | 35 V 71 | 36 V 72 | 37 R 73 | 38 L 74 | 39 M 75 | 40 D 76 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 77 | 42 T 90 | 43 L 91 | 44 V 92 | 45 F 93 | 46 E 94 | 47 H 95 | 48 V 96 | 49 D 97 | 50 _ _ | 51 Q 98 | 52 D 99 | 53 L 100 | 54 R 101 | 55 T 102 | 56 Y 103 | 57 L 104 | 58 D 105 | 59 K 106 | 60 F 130 |
| •• | • | • | ••• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 131 | 62 H 132 | 63 A 133 | 64 N 134 | 65 C 135 | 66 I 136 | 67 V 137 | 68 H 138 | 69 R 139 | 70 D 140 | 71 L 141 | 72 K 142 | 73 P 143 | 74 E 144 | 75 N 145 | 76 I 146 | 77 L 147 | 78 V 148 | 79 L 156 | 80 A 157 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 158 | 82 F 159 | 83 G 160 | 84 L 161 | 85 A 162 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
