 
		
	                PDB-code
	                
	                        
	                
	        
		| Structural information | |
| DFG conformation: | in | 
| αC-helix conformation: | in | 
| G-rich loop angle (distance): | 56.7° (17.5Å) | 
| G-rich loop rotation: | 52.4° | 
| Quality Score: | 9.2 | 
| Resolution: | 2 Å | 
| Missing Residues: | 0 | 
| Missing Atoms: | 8 | 
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I2 | Ligand Yes | Protein Yes | |
| Pocket alignment | |
| Uniprot sequence: | DEIGKGSYGVVKLYAMKVLQVYQEIAILKKLDPNVVKLVEVYMVFELVNQGPVMEVPTLYLHYQKIIHRDIKPSNLLVIADFGVS | 
| Sequence structure: | DEIGKGSYGVVKLYAMKVLQVYQEIAILKKLDPNVVKLVEVYMVFELVNQGPVMEVPTLYLHYQKIIHRDIKPSNLLVIADFGVS | 
| Ligand affinity | |
| ChEMBL ID: | CHEMBL458997 | 
| Bioaffinities: | 112 records for 97 kinases | 
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records | 
|---|---|---|---|---|---|---|
| Homo sapiens | 3-phosphoinositide dependent protein kinase-1 | 5.7 | 5.7 | 5.7 | pKi | 1 | 
| Homo sapiens | ALK tyrosine kinase receptor | 7.3 | 7.3 | 8.3 | pIC50 | 2 | 
| Homo sapiens | ALK tyrosine kinase receptor | 7.6 | 7.6 | 7.6 | pKi | 1 | 
| Homo sapiens | AMP-activated protein kinase, alpha-1 subunit | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | BR serine/threonine-protein kinase 1 | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | CaM kinase II beta | 5.2 | 5.2 | 5.2 | pKi | 1 | 
| Homo sapiens | CaM kinase II delta | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | CaM kinase II gamma | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | CaM-kinase kinase beta | 8.9 | 8.9 | 8.9 | pKi | 1 | 
| Homo sapiens | Casein kinase I delta | 5.2 | 5.2 | 5.2 | pKi | 1 | 
| Homo sapiens | Casein kinase II alpha | 7 | 7 | 7 | pKi | 1 | 
| Homo sapiens | Cell division cycle 7-related protein kinase | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | cGMP-dependent protein kinase 1 beta | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 1 | 8.1 | 8.1 | 8.1 | pKi | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 2 | 7.4 | 7.4 | 7.4 | pIC50 | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 2 | 7.5 | 7.5 | 7.5 | pKi | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 3 | 7.9 | 7.9 | 7.9 | pIC50 | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 3 | 8.5 | 8.5 | 8.5 | pKi | 1 | 
| Homo sapiens | Cyclin-dependent kinase 1 | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | Cyclin-dependent kinase 2 | 5.7 | 5.7 | 5.7 | pKi | 1 | 
| Homo sapiens | Cyclin-dependent kinase 5 | 5.5 | 5.5 | 5.5 | pKi | 1 | 
| Homo sapiens | Cyclin-dependent kinase 7 | 6.4 | 6.4 | 6.4 | pKi | 1 | 
| Homo sapiens | Death-associated protein kinase 3 | 7 | 7 | 7 | pKi | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 2 | 5.5 | 5.5 | 5.5 | pKi | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK2 | 6.3 | 6.3 | 6.3 | pKi | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK4 | 7.8 | 7.8 | 7.8 | pKi | 1 | 
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 6.4 | 6.4 | 6.4 | pKi | 1 | 
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 3 | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 4 | 6.3 | 6.3 | 6.3 | pKi | 1 | 
| Homo sapiens | Epidermal growth factor receptor erbB1 | 7.5 | 7.5 | 7.5 | pKi | 1 | 
| Homo sapiens | Fibroblast growth factor receptor 1 | 6.2 | 6.2 | 6.2 | pKi | 1 | 
| Homo sapiens | Fibroblast growth factor receptor 3 | 6.3 | 6.3 | 6.3 | pKi | 1 | 
| Homo sapiens | Focal adhesion kinase 1 | 8.2 | 8.2 | 8.3 | pIC50 | 6 | 
| Homo sapiens | Focal adhesion kinase 1 | 8.8 | 8.8 | 8.8 | pKi | 1 | 
| Homo sapiens | Hepatocyte growth factor receptor | 6.7 | 6.7 | 6.7 | pKi | 1 | 
| Homo sapiens | Homeodomain-interacting protein kinase 2 | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Homeodomain-interacting protein kinase 4 | 7 | 7 | 7 | pKi | 1 | 
| Homo sapiens | Insulin-like growth factor I receptor | 8.4 | 8.4 | 8.4 | pKi | 1 | 
| Homo sapiens | Insulin receptor | 7.4 | 7.4 | 7.6 | pIC50 | 2 | 
| Homo sapiens | Insulin receptor | 8.3 | 8.3 | 8.3 | pKi | 1 | 
| Homo sapiens | Interleukin-1 receptor-associated kinase 1 | 6.3 | 6.3 | 6.3 | pKi | 1 | 
| Homo sapiens | Interleukin-1 receptor-associated kinase 4 | 6.7 | 6.7 | 6.7 | pKi | 1 | 
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 8.6 | 8.6 | 8.6 | pKi | 1 | 
| Homo sapiens | Leukocyte tyrosine kinase receptor | 8.1 | 8.1 | 8.1 | pKi | 1 | 
| Homo sapiens | LIM domain kinase 1 | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | Macrophage colony stimulating factor receptor | 5.8 | 5.8 | 5.8 | pKi | 1 | 
| Homo sapiens | Macrophage-stimulating protein receptor | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | MAP kinase ERK2 | 6.6 | 6.6 | 6.6 | pKi | 1 | 
| Homo sapiens | MAP kinase p38 alpha | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | MAP/microtubule affinity-regulating kinase 4 | 6.4 | 6.4 | 6.4 | pKi | 1 | 
| Homo sapiens | Maternal embryonic leucine zipper kinase | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Misshapen-like kinase 1 | 5.3 | 5.3 | 5.3 | pKi | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 10 | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 5.3 | 5.3 | 5.3 | pKi | 1 | 
| Homo sapiens | Phosphorylase kinase gamma subunit 2 | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Platelet-derived growth factor receptor beta | 6 | 6 | 6 | pKi | 1 | 
| Homo sapiens | Protein kinase C gamma | 5.1 | 5.1 | 5.1 | pKi | 1 | 
| Homo sapiens | Protein kinase C nu | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Proto-oncogene tyrosine-protein kinase ROS | 8.3 | 8.3 | 8.3 | pKi | 1 | 
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 7.2 | 7.2 | 7.2 | pKi | 1 | 
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 7.1 | 7.1 | 7.1 | pKi | 1 | 
| Homo sapiens | Ribosomal protein S6 kinase 1 | 5.4 | 5.4 | 5.4 | pKi | 1 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 3 | 6.3 | 6.3 | 6.3 | pKi | 2 | 
| Homo sapiens | Serine/threonine-protein kinase 17A | 5.4 | 5.4 | 5.4 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase 2 | 5.8 | 5.8 | 5.8 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 8.4 | 8.4 | 8.4 | pIC50 | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 7.4 | 7.4 | 7.4 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 7.8 | 7.8 | 7.8 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6 | 6 | 6 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase c-TAK1 | 5.8 | 5.8 | 5.8 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase D2 | 6 | 6 | 6 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase DCLK1 | 5.2 | 5.2 | 5.2 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase NEK2 | 5.6 | 5.6 | 5.6 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Nek4 | 6.5 | 6.5 | 6.5 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PAK 4 | 5.5 | 5.5 | 5.5 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PIM3 | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK1 | 6.7 | 6.7 | 6.7 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK3 | 5.7 | 5.7 | 5.7 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK4 | 8.4 | 8.4 | 8.4 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SIK2 | 6.2 | 6.2 | 6.2 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SRPK1 | 6 | 6 | 6 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 5.5 | 5.5 | 5.5 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TBK1 | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | Testis-specific serine/threonine-protein kinase 1 | 5.8 | 5.8 | 5.8 | pKi | 1 | 
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 7.4 | 7.4 | 7.4 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase BRK | 7.3 | 7.3 | 7.3 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase BTK | 6.3 | 6.3 | 6.3 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase FER | 8 | 8 | 8 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase FES | 6.9 | 6.9 | 6.9 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase FRK | 7.7 | 7.7 | 7.7 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase HCK | 5.8 | 5.8 | 5.8 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase ITK/TSK | 6.6 | 6.6 | 6.6 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase JAK2 | 6.1 | 6.1 | 6.1 | pKi | 2 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor RET | 6.4 | 6.4 | 6.4 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase Srms | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase SYK | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 5.8 | 5.8 | 5.8 | pKi | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.3 | 6.3 | 6.3 | pKi | 1 | 
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 D 169 | 2 E 170 | 3 I 171 | 4 G 172 | 5 K 173 | 6 G 174 | 7 S 175 | 8 Y 176 | 9 G 177 | 10 V 178 | 11 V 179 | 12 K 180 | 13 L 181 | 14 Y 191 | 15 A 192 | 16 M 193 | 17 K 194 | 18 V 195 | 19 L 196 | 20 Q 232 | 
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 233 | 22 Y 234 | 23 Q 235 | 24 E 236 | 25 I 237 | 26 A 238 | 27 I 239 | 28 L 240 | 29 K 241 | 30 K 242 | 31 L 243 | 32 D 244 | 33 P 246 | 34 N 247 | 35 V 248 | 36 V 249 | 37 K 250 | 38 L 251 | 39 V 252 | 40 E 253 | 
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 254 | 42 Y 264 | 43 M 265 | 44 V 266 | 45 F 267 | 46 E 268 | 47 L 269 | 48 V 270 | 49 N 271 | 50 Q 272 | 51 G 273 | 52 P 274 | 53 V 275 | 54 M 276 | 55 E 277 | 56 V 278 | 57 P 279 | 58 T 280 | 59 L 281 | 60 Y 302 | 
| • | • | • | •• | • | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 303 | 62 H 304 | 63 Y 305 | 64 Q 306 | 65 K 307 | 66 I 308 | 67 I 309 | 68 H 310 | 69 R 311 | 70 D 312 | 71 I 313 | 72 K 314 | 73 P 315 | 74 S 316 | 75 N 317 | 76 L 318 | 77 L 319 | 78 V 320 | 79 I 328 | 80 A 329 | 
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 330 | 82 F 331 | 83 G 332 | 84 V 333 | 85 S 334 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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