PDB-code
| Kinase structure | |
| Kinase: | CDC42BPB (MRCKb) |
| Family: | DMPK |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1508 |
| PDB: | 5OTE |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2018-02-21 |
| PubMed: | 29382705 |
| Chain: | A |
| Orthosteric ligand: | AQE |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 59.8° (18.6Å) |
| G-rich loop rotation: | 48.3° |
| Quality Score: | 8 |
| Resolution: | 1.68 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I2 I4 I5 | Ligand Yes No Yes | Protein Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | KVIGRGAFGEVAVYAMKILCFREERDVLVNGDQWITALHYAYLVMDYYVGGDLLTLLSKSIHQLHYVHRDIKPDNVLLLADFGSC |
| Sequence structure: | KVIGRGAFGEVAVYAMKILCFREERDVLVNGDQWITALHYAYLVMDYYVGGDLLTLLSKSIHQLHYVHRDIKPDNVLLLADFGSC |
| 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 K 80 | 2 V 81 | 3 I 82 | 4 G 83 | 5 R 84 | 6 G 85 | 7 A 86 | 8 F 87 | 9 G 88 | 10 E 89 | 11 V 90 | 12 A 91 | 13 V 92 | 14 Y 102 | 15 A 103 | 16 M 104 | 17 K 105 | 18 I 106 | 19 L 107 | 20 C 120 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 121 | 22 R 122 | 23 E 123 | 24 E 124 | 25 R 125 | 26 D 126 | 27 V 127 | 28 L 128 | 29 V 129 | 30 N 130 | 31 G 131 | 32 D 132 | 33 Q 134 | 34 W 135 | 35 I 136 | 36 T 137 | 37 A 138 | 38 L 139 | 39 H 140 | 40 Y 141 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 142 | 42 Y 150 | 43 L 151 | 44 V 152 | 45 M 153 | 46 D 154 | 47 Y 155 | 48 Y 156 | 49 V 157 | 50 G 158 | 51 G 159 | 52 D 160 | 53 L 161 | 54 L 162 | 55 T 163 | 56 L 164 | 57 L 165 | 58 S 166 | 59 K 167 | 60 S 190 |
| • | • | •• | •••• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 191 | 62 H 192 | 63 Q 193 | 64 L 194 | 65 H 195 | 66 Y 196 | 67 V 197 | 68 H 198 | 69 R 199 | 70 D 200 | 71 I 201 | 72 K 202 | 73 P 203 | 74 D 204 | 75 N 205 | 76 V 206 | 77 L 207 | 78 L 208 | 79 L 216 | 80 A 217 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 218 | 82 F 219 | 83 G 220 | 84 S 221 | 85 C 222 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
