 
		
	                PDB-code
	                
	                        
	                
	        
		| Structural information | |
| DFG conformation: | in | 
| αC-helix conformation: | in | 
| G-rich loop angle (distance): | - | 
| G-rich loop rotation: | - | 
| Quality Score: | 7.2 | 
| Resolution: | 3.11 Å | 
| Missing Residues: | 2 | 
| Missing Atoms: | 46 | 
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | EKVGSGGFGQVYKLAIKCSELLEEAKKMEMAKRYILPVYGIGLVMEYMETGSLEKLLASHCMSPPLLHLDLKPANILLISDFGLA | 
| Sequence structure: | EKVGS__FGQVYKLAIKCSELLEEAKKMEMAKRYILPVYGIGLVMEYMETGSLEKLLASHCMSPPLLHLNLKPANILLISDFGLA | 
| Ligand affinity | |
| ChEMBL ID: | CHEMBL230011 | 
| Bioaffinities: | 80 records for 60 kinases | 
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records | 
|---|---|---|---|---|---|---|
| Homo sapiens | Adaptor-associated kinase | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | BMP-2-inducible protein kinase | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | BR serine/threonine-protein kinase 1 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | BR serine/threonine-protein kinase 2 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Casein kinase I alpha | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Casein kinase I delta | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Casein kinase I epsilon | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Casein kinase I gamma 1 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Casein kinase I gamma 2 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Casein kinase II alpha | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Casein kinase II alpha (prime) | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Casein kinase I isoform alpha-like | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Casein kinase I isoform gamma-3 | 5.1 | 5.1 | 5.1 | pKd | 1 | 
| Homo sapiens | Chaperone activity of bc1 complex-like, mitochondrial | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 3 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 4 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK2 | 7.4 | 7.4 | 7.4 | pKd | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK3 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK4 | 6.9 | 6.9 | 6.9 | pKd | 1 | 
| Homo sapiens | Dual specificity protein kinase TTK | 5.1 | 5.1 | 5.1 | pKd | 1 | 
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | 5.3 | 5.3 | 5.3 | pKd | 1 | 
| Homo sapiens | Dual specificty protein kinase CLK1 | 6.9 | 6.9 | 6.9 | pKd | 1 | 
| Homo sapiens | Epidermal growth factor receptor erbB1 | 5.7 | 5.1 | 6.1 | pKd | 12 | 
| Homo sapiens | G protein-coupled receptor kinase 4 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | MAP kinase-interacting serine/threonine-protein kinase MNK1 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Phosphatidylinositol-5-phosphate 4-kinase type-2 beta | 5.1 | 5.1 | 5.1 | pKd | 1 | 
| Homo sapiens | Protein kinase C nu | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Receptor-interacting serine/threonine-protein kinase 4 | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 1 | 6.7 | 6.7 | 6.7 | pKd | 2 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 6 | 6 | 6 | 6 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase 16 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase B-raf | 5.7 | 5.7 | 5.7 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase GAK | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase LATS1 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase LATS2 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase mTOR | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Nek1 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase OSR1 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIO1 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIO2 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SRPK1 | 5.3 | 5.3 | 5.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SRPK3 | 5 | 5 | 5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO3 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | SPS1/STE20-related protein kinase YSK4 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase ABL | 5.3 | 5.1 | 6.1 | pKd | 5 | 
| Homo sapiens | Tyrosine-protein kinase BRK | 5.3 | 5.3 | 5.3 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase JAK1 | 6.2 | 6.2 | 6.2 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase TYK2 | 6.1 | 6.1 | 6.1 | pKd | 2 | 
| Homo sapiens | Uncharacterized aarF domain-containing protein kinase 4 | 5.9 | 5.9 | 5.9 | pKd | 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 E 26 | 2 K 27 | 3 V 28 | 4 G 29 | 5 S 30 | 6 _ _ | 7 _ _ | 8 F 33 | 9 G 34 | 10 Q 35 | 11 V 36 | 12 Y 37 | 13 K 38 | 14 L 48 | 15 A 49 | 16 I 50 | 17 K 51 | 18 C 52 | 19 S 53 | 20 E 65 | 
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 66 | 22 L 67 | 23 E 68 | 24 E 69 | 25 A 70 | 26 K 71 | 27 K 72 | 28 M 73 | 29 E 74 | 30 M 75 | 31 A 76 | 32 K 77 | 33 R 79 | 34 Y 80 | 35 I 81 | 36 L 82 | 37 P 83 | 38 V 84 | 39 Y 85 | 40 G 86 | 
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 87 | 42 G 93 | 43 L 94 | 44 V 95 | 45 M 96 | 46 E 97 | 47 Y 98 | 48 M 99 | 49 E 100 | 50 T 101 | 51 G 102 | 52 S 103 | 53 L 104 | 54 E 105 | 55 K 106 | 56 L 107 | 57 L 108 | 58 A 109 | 59 S 110 | 60 H 133 | 
| • | • | •• | • | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 C 134 | 62 M 135 | 63 S 136 | 64 P 137 | 65 P 138 | 66 L 139 | 67 L 140 | 68 H 141 | 69 L 142 | 70 N 143 | 71 L 144 | 72 K 145 | 73 P 146 | 74 A 147 | 75 N 148 | 76 I 149 | 77 L 150 | 78 L 151 | 79 I 159 | 80 S 160 | 
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 161 | 82 F 162 | 83 G 163 | 84 L 164 | 85 A 165 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
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