PDB-code
| Kinase structure | |
| Kinase: | AAK1 |
| Family: | NAK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1921 |
| PDB: | 4WSQ |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-11-05 |
| PubMed: | 26853940 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | KSA |
 | |
| More entries for 4WSQ | |||||
| 4WSQ | Alternative model: | A | Chain: | B | |
| 4WSQ | Alternative model: | B | Chain: | A | |
| 4WSQ | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 50.2° (15.3Å) |
| G-rich loop rotation: | 47.7° |
| Quality Score: | 8 |
| Resolution: | 1.95 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 20 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I4 I5 | Ligand No No | Protein Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | EVLAEGGFAIVFLCALKRMVCKREIQIMRDLSKNIVGYIDSLILMDFCRGGQVVNLMNQHQCKTPIIHRDLKVENILLLCDFGSA |
| Sequence structure: | EVLAEGGFAIVFLCALKRMVCKREIQIMRDLSKNIVGYIDSLILMDFCRGGQVVNLMNQHQCKTPIIHRDLKVENILLLCDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL281948 |
| Bioaffinities: | 10 records for 6 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | cAMP-dependent protein kinase alpha-catalytic subunit | 10.8 | 10.8 | 10.8 | pIC50 | 1 |
| Gallus gallus | Myosin light chain kinase, smooth muscle | 10.7 | 10.7 | 10.7 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 7.7 | 7.7 | 7.7 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 7.9 | 7.9 | 8.6 | pIC50 | 3 |
| Rattus norvegicus | Protein kinase C gamma | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 7.4 | 7.4 | 7.4 | 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 E 50 | 2 V 51 | 3 L 52 | 4 A 53 | 5 E 54 | 6 G 55 | 7 G 56 | 8 F 57 | 9 A 58 | 10 I 59 | 11 V 60 | 12 F 61 | 13 L 62 | 14 C 71 | 15 A 72 | 16 L 73 | 17 K 74 | 18 R 75 | 19 M 76 | 20 V 86 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 C 87 | 22 K 88 | 23 R 89 | 24 E 90 | 25 I 91 | 26 Q 92 | 27 I 93 | 28 M 94 | 29 R 95 | 30 D 96 | 31 L 97 | 32 S 98 | 33 K 101 | 34 N 102 | 35 I 103 | 36 V 104 | 37 G 105 | 38 Y 106 | 39 I 107 | 40 D 108 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 109 | 42 L 123 | 43 I 124 | 44 L 125 | 45 M 126 | 46 D 127 | 47 F 128 | 48 C 129 | 49 R 130 | 50 G 131 | 51 G 132 | 52 Q 133 | 53 V 134 | 54 V 135 | 55 N 136 | 56 L 137 | 57 M 138 | 58 N 139 | 59 Q 140 | 60 H 166 |
| • | • | • | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 Q 167 | 62 C 168 | 63 K 169 | 64 T 170 | 65 P 171 | 66 I 172 | 67 I 173 | 68 H 174 | 69 R 175 | 70 D 176 | 71 L 177 | 72 K 178 | 73 V 179 | 74 E 180 | 75 N 181 | 76 I 182 | 77 L 183 | 78 L 184 | 79 L 192 | 80 C 193 |
| • | • | •• | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 194 | 82 F 195 | 83 G 196 | 84 S 197 | 85 A 198 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
