PDB-code
| Kinase structure | |
| Kinase: | GAK |
| Family: | NAK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2027 |
| PDB: | 4C58 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-10-09 |
| PubMed: | 24438162 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 824 |
 | |
| More entries for 4C58 | |||||
| 4C58 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | out-like |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.6° (17.1Å) |
| G-rich loop rotation: | 44.9° |
| Quality Score: | 9.4 |
| Resolution: | 2.16 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 6 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-B | Cluster I1 I3 I4 | Ligand No No No | Protein Yes No Yes |
| Pocket alignment | |
| Uniprot sequence: | RVLAEGGFAFVYEYALKRLAIIQEVCFMKKLSPNIVQFCSALLLTELCK-GQLVEFLKKHRQKPPIIHRDLKVENLLLLCDFGSA |
| Sequence structure: | RVLAEGGFAFVYEYALKRLAIIQEVCFMKKLSPNIVQFCSALLLTELCK_GQLVEFLKKHRQKPPIIHRDLKVENLLLLCDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL214253 |
| Bioaffinities: | 9 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Cyclin-dependent kinase 4 | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 7.3 | 7.3 | 7.3 | pIC50 | 3 |
| Homo sapiens | Serine/threonine-protein kinase WEE1 | 7 | 7 | 7 | pIC50 | 5 |
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 44 | 2 V 45 | 3 L 46 | 4 A 47 | 5 E 48 | 6 G 49 | 7 G 50 | 8 F 51 | 9 A 52 | 10 F 53 | 11 V 54 | 12 Y 55 | 13 E 56 | 14 Y 66 | 15 A 67 | 16 L 68 | 17 K 69 | 18 R 70 | 19 L 71 | 20 A 81 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 82 | 22 I 83 | 23 Q 84 | 24 E 85 | 25 V 86 | 26 C 87 | 27 F 88 | 28 M 89 | 29 K 90 | 30 K 91 | 31 L 92 | 32 S 93 | 33 P 96 | 34 N 97 | 35 I 98 | 36 V 99 | 37 Q 100 | 38 F 101 | 39 C 102 | 40 S 103 |
| • | • | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 104 | 42 L 120 | 43 L 121 | 44 L 122 | 45 T 123 | 46 E 124 | 47 L 125 | 48 C 126 | 49 K 127 | 50 _ _ | 51 G 128 | 52 Q 129 | 53 L 130 | 54 V 131 | 55 E 132 | 56 F 133 | 57 L 134 | 58 K 135 | 59 K 136 | 60 H 163 |
| • | • | • | •• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 R 164 | 62 Q 165 | 63 K 166 | 64 P 167 | 65 P 168 | 66 I 169 | 67 I 170 | 68 H 171 | 69 R 172 | 70 D 173 | 71 L 174 | 72 K 175 | 73 V 176 | 74 E 177 | 75 N 178 | 76 L 179 | 77 L 180 | 78 L 181 | 79 L 189 | 80 C 190 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 191 | 82 F 192 | 83 G 193 | 84 S 194 | 85 A 195 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
