 
		
	                PDB-code
	                
	                        
	                
	        
		| Structural information | |
| DFG conformation: | in | 
| αC-helix conformation: | in | 
| G-rich loop angle (distance): | 57.8° (17.7Å) | 
| G-rich loop rotation: | 50° | 
| Quality Score: | 8 | 
| Resolution: | 2.5 Å | 
| Missing Residues: | 0 | 
| Missing Atoms: | 0 | 
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I7 | Ligand No Yes | Protein Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | RKLGWGHFSTVWLVAMKVVTALDEIKLLKCVRDMVVQLIDDCMVFEVLG-HHLLKWIIKLHSKCKIIHTDIKPENILMIADLGNA | 
| Sequence structure: | RKLGWGHFSTVWLVAMKVVTALDEIKLLKCVRDMVVQLIDDCMVFEVLG_HHLLKWIIKLHSKCKIIHTDIKPENILMIADLGNA | 
| Ligand affinity | |
| ChEMBL ID: | CHEMBL23254 | 
| Bioaffinities: | 11 records for 7 kinases | 
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records | 
|---|---|---|---|---|---|---|
| Saccharomyces cerevisiae S288c | Cell division control protein 28 | 5.9 | 5.9 | 5.9 | pIC50 | 1 | 
| Homo sapiens | Cyclin-dependent kinase 1 | 4.7 | 4.7 | 4.7 | pIC50 | 1 | 
| Homo sapiens | Cyclin-dependent kinase 2 | 8.1 | 8.1 | 8.2 | pIC50 | 2 | 
| Homo sapiens | Insulin receptor | 5.7 | 5.7 | 5.7 | pIC50 | 1 | 
| Homo sapiens | MAP kinase ERK1 | 5.5 | 5.5 | 5.5 | pIC50 | 2 | 
| Homo sapiens | Nerve growth factor receptor Trk-A | 5.8 | 5.8 | 7.3 | pIC50 | 2 | 
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 5.9 | 5.9 | 8 | 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 R 96 | 2 K 97 | 3 L 98 | 4 G 99 | 5 W 100 | 6 G 101 | 7 H 102 | 8 F 103 | 9 S 104 | 10 T 105 | 11 V 106 | 12 W 107 | 13 L 108 | 14 V 118 | 15 A 119 | 16 M 120 | 17 K 121 | 18 V 122 | 19 V 123 | 20 T 132 | 
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 133 | 22 L 134 | 23 D 135 | 24 E 136 | 25 I 137 | 26 K 138 | 27 L 139 | 28 L 140 | 29 K 141 | 30 C 142 | 31 V 143 | 32 R 144 | 33 D 154 | 34 M 155 | 35 V 156 | 36 V 157 | 37 Q 158 | 38 L 159 | 39 I 160 | 40 D 161 | 
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 D 162 | 42 C 174 | 43 M 175 | 44 V 176 | 45 F 177 | 46 E 178 | 47 V 179 | 48 L 180 | 49 G 181 | 50 _ _ | 51 H 182 | 52 H 183 | 53 L 184 | 54 L 185 | 55 K 186 | 56 W 187 | 57 I 188 | 58 I 189 | 59 K 190 | 60 L 215 | 
| • | • | • | ••• | • | •• | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 H 216 | 62 S 217 | 63 K 218 | 64 C 219 | 65 K 220 | 66 I 221 | 67 I 222 | 68 H 223 | 69 T 224 | 70 D 225 | 71 I 226 | 72 K 227 | 73 P 228 | 74 E 229 | 75 N 230 | 76 I 231 | 77 L 232 | 78 M 233 | 79 I 539 | 80 A 540 | 
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 541 | 82 L 542 | 83 G 543 | 84 N 544 | 85 A 545 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
							
				
  
			 
 




