PDB-code
| Kinase structure | |
| Kinase: | RPS6KA3 (RSK2) |
| Family: | RSK |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1528 |
| PDB: | 4NW6 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-02-19 |
| PubMed: | 24534486 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 2NS |
 | |
| More entries for 4NW6 | |||||
| 4NW6 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 49.9° (14.8Å) |
| G-rich loop rotation: | 90.7° |
| Quality Score: | 8 |
| Resolution: | 1.74 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I1 I2 I11 | Ligand Yes No No | Protein Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | KVLGQGSFGKVFLYAMKVLRTKMERDILVEVNPFIVKLHYAYLILDFLRGGDLFTRLSKHLHSLGIIYRDLKPENILLLTDFGLS |
| Sequence structure: | KVLGQGSFGKVFLYAMKVLRTKMERDILVEVNPFIVKLHYAYLILDFLRGGDLFTRLSKHLHSLGIIYRDLKPENILLLTDFGLS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3298194 |
| Bioaffinities: | 7 records for 4 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Ribosomal protein S6 kinase alpha 2 | 8.4 | 8.4 | 8.4 | pIC50 | 2 |
| Mus musculus | Ribosomal protein S6 kinase alpha-2 | 6.1 | 6.1 | 6.1 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 6.2 | 6.2 | 6.2 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 6.3 | 6.3 | 6.3 | 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 K 72 | 2 V 73 | 3 L 74 | 4 G 75 | 5 Q 76 | 6 G 77 | 7 S 78 | 8 F 79 | 9 G 80 | 10 K 81 | 11 V 82 | 12 F 83 | 13 L 84 | 14 Y 97 | 15 A 98 | 16 M 99 | 17 K 100 | 18 V 101 | 19 L 102 | 20 R 114 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 115 | 22 K 116 | 23 M 117 | 24 E 118 | 25 R 119 | 26 D 120 | 27 I 121 | 28 L 122 | 29 V 123 | 30 E 124 | 31 V 125 | 32 N 126 | 33 P 128 | 34 F 129 | 35 I 130 | 36 V 131 | 37 K 132 | 38 L 133 | 39 H 134 | 40 Y 135 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 136 | 42 Y 144 | 43 L 145 | 44 I 146 | 45 L 147 | 46 D 148 | 47 F 149 | 48 L 150 | 49 R 151 | 50 G 152 | 51 G 153 | 52 D 154 | 53 L 155 | 54 F 156 | 55 T 157 | 56 R 158 | 57 L 159 | 58 S 160 | 59 K 161 | 60 H 183 |
| • | • | •• | ••• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 184 | 62 H 185 | 63 S 186 | 64 L 187 | 65 G 188 | 66 I 189 | 67 I 190 | 68 Y 191 | 69 R 192 | 70 D 193 | 71 L 194 | 72 K 195 | 73 P 196 | 74 E 197 | 75 N 198 | 76 I 199 | 77 L 200 | 78 L 201 | 79 L 209 | 80 T 210 |
| • | • | • | •• | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 211 | 82 F 212 | 83 G 213 | 84 L 214 | 85 S 215 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
