PDB-code
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 6.8 |
| Resolution: | 2 Å |
| Missing Residues: | 3 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B | Cluster I2 I5 I7 I9 I10 | Ligand No No No Yes Yes | Protein Yes Yes Yes No Yes |
| Pocket alignment | |
| Uniprot sequence: | SYIGEGAYGMVCSVAIKKIRTLREIKILLRFRENIIGINDIYIVQDLME-TDLYKLLKTYIHSANVLHRDLKPSNLLLICDFGLA |
| Sequence structure: | SYIG___YGMVCSVAIKKIRTLREIKILLRFRENIIGINDIYLVTHLMG_ADLYKLLKTYIHSANVLHRDLKPSNLLLICDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL10 |
| Bioaffinities: | 245 records for 62 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Activin receptor type-1B | 5.5 | 5.5 | 5.5 | pKd | 2 |
| Homo sapiens | Bone morphogenetic protein receptor type-1B | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 1 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Casein kinase I alpha | 7.1 | 7.1 | 7.1 | pKd | 1 |
| Homo sapiens | Casein kinase I alpha | 6.5 | 6.5 | 6.5 | pKi | 1 |
| Homo sapiens | Casein kinase I delta | 6.9 | 6.9 | 6.9 | pIC50 | 2 |
| Homo sapiens | Casein kinase I delta | 7.4 | 7.4 | 7.4 | pKd | 2 |
| Homo sapiens | Casein kinase I delta | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Casein kinase I epsilon | 7 | 6.7 | 7 | pKd | 3 |
| Homo sapiens | Casein kinase I isoform alpha-like | 5.8 | 5.8 | 5.8 | pKd | 2 |
| Homo sapiens | Citron Rho-interacting kinase | 6.4 | 6.4 | 6.4 | pKd | 2 |
| Homo sapiens | c-Jun N-terminal kinase 1 | 6 | 5.9 | 6 | pKd | 3 |
| Homo sapiens | c-Jun N-terminal kinase 1 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 5.7 | 5 | 6.6 | pIC50 | 6 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 6.9 | 6.9 | 7 | pKd | 3 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | c-Jun N-terminal kinase 3 | 6.1 | 6.1 | 6.5 | pIC50 | 2 |
| Homo sapiens | c-Jun N-terminal kinase 3 | 7.5 | 7.4 | 7.5 | pKd | 3 |
| Homo sapiens | c-Jun N-terminal kinase 3 | 7.1 | 7.1 | 7.6 | pKi | 2 |
| Homo sapiens | Discoidin domain-containing receptor 2 | 5.3 | 5.3 | 5.3 | pKd | 2 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 2 | 5 | 5 | 5 | pKd | 2 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 5 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Dual specificity protein kinase TTK | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Ephrin type-A receptor 6 | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | Ephrin type-B receptor 2 | 5.1 | 5.1 | 5.1 | pIC50 | 1 |
| Homo sapiens | Ephrin type-B receptor 2 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 4 | 4 | 4 | pIC50 | 1 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 5.8 | 5.5 | 6.5 | pKd | 23 |
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 6 | 6 | 6 | pKd | 2 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 5.8 | 5.8 | 5.8 | pKd | 2 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Hepatocyte growth factor receptor | 5.1 | 5.1 | 5.1 | pKd | 1 |
| Homo sapiens | MAP kinase p38 alpha | 7.3 | 5.2 | 8 | pIC50 | 47 |
| Homo sapiens | MAP kinase p38 alpha | 7.9 | 7.7 | 8.4 | pKd | 5 |
| Homo sapiens | MAP kinase p38 alpha | 7.7 | 7.2 | 7.8 | pKi | 3 |
| Mus musculus | MAP kinase p38 alpha | 7.7 | 7.7 | 7.7 | pKd | 1 |
| Homo sapiens | MAP kinase p38 beta | 6.4 | 6.3 | 7.9 | pIC50 | 4 |
| Homo sapiens | MAP kinase p38 beta | 7.2 | 6.6 | 7.2 | pKd | 3 |
| Homo sapiens | MAP kinase p38 gamma | 5.8 | 5.8 | 5.8 | pKd | 3 |
| Homo sapiens | Misshapen-like kinase 1 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Toxoplasma gondii | Mitogen-activated protein kinase 1 | 7 | 7 | 7 | pIC50 | 2 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Mixed lineage kinase 7 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 4.7 | 4.7 | 4.7 | pIC50 | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 1 | 6.5 | 6.5 | 6.5 | pKd | 4 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 6 | 6.6 | 6.6 | 6.6 | pKd | 4 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 5.4 | 5.3 | 5.4 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 5.7 | 5.7 | 5.7 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase 32A | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 32B | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 36 | 5.9 | 5.9 | 6.1 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase B-raf | 6.2 | 6.2 | 6.3 | pKd | 4 |
| Homo sapiens | Serine/threonine-protein kinase D2 | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase GAK | 6.9 | 6.9 | 7 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase GAK | 7.7 | 7.4 | 7.7 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase MRCK-A | 5.2 | 5.2 | 5.2 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase MRCK beta | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase MRCK gamma | 6.4 | 6.4 | 6.4 | pKd | 2 |
| Homo sapiens | Serine/threonine protein kinase NLK | 7.6 | 7.6 | 7.6 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 6.4 | 5.7 | 6.5 | pIC50 | 4 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 6 | 6 | 6 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 6.6 | 5.2 | 8 | pIC50 | 7 |
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 7.6 | 5.7 | 7.6 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase SIK2 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase SIK3 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 5.5 | 5.5 | 5.5 | pKd | 2 |
| Homo sapiens | TGF-beta receptor type I | 4.5 | 4.5 | 5.2 | pIC50 | 2 |
| Homo sapiens | TGF-beta receptor type I | 5.2 | 5.2 | 5.2 | pKd | 2 |
| Homo sapiens | TGF-beta receptor type II | 5.8 | 5.8 | 5.8 | pKd | 2 |
| Homo sapiens | TRAF2- and NCK-interacting kinase | 6.1 | 5.8 | 6.1 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase ABL | 5.4 | 5.4 | 5.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase BRK | 5.4 | 5.1 | 5.4 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase FRK | 5.8 | 5.4 | 5.8 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase FRK | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.5 | 5.5 | 5.5 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 5.3 | 5.3 | 5.3 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 5.3 | 5.3 | 5.3 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 4.7 | 4.7 | 4.7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase TXK | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase TYK2 | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Uncharacterized aarF domain-containing protein kinase 4 | 5.5 | 5.5 | 5.5 | pKd | 2 |
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 5.2 | 5.2 | 5.2 | 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 S 29 | 2 Y 30 | 3 I 31 | 4 G 32 | 5 _ _ | 6 _ _ | 7 _ _ | 8 Y 36 | 9 G 37 | 10 M 38 | 11 V 39 | 12 C 40 | 13 S 41 | 14 V 51 | 15 A 52 | 16 I 53 | 17 K 54 | 18 K 55 | 19 I 56 | 20 R 67 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 68 | 22 L 69 | 23 R 70 | 24 E 71 | 25 I 72 | 26 K 73 | 27 I 74 | 28 L 75 | 29 L 76 | 30 R 77 | 31 F 78 | 32 R 79 | 33 E 81 | 34 N 82 | 35 I 83 | 36 I 84 | 37 G 85 | 38 I 86 | 39 N 87 | 40 D 88 |
| • | • | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 89 | 42 Y 102 | 43 L 103 | 44 V 104 | 45 T 105 | 46 H 106 | 47 L 107 | 48 M 108 | 49 G 109 | 50 _ _ | 51 A 110 | 52 D 111 | 53 L 112 | 54 Y 113 | 55 K 114 | 56 L 115 | 57 L 116 | 58 K 117 | 59 T 118 | 60 Y 139 |
| • | • | • | • | • | •• | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 140 | 62 H 141 | 63 S 142 | 64 A 143 | 65 N 144 | 66 V 145 | 67 L 146 | 68 H 147 | 69 R 148 | 70 D 149 | 71 L 150 | 72 K 151 | 73 P 152 | 74 S 153 | 75 N 154 | 76 L 155 | 77 L 156 | 78 L 157 | 79 I 165 | 80 C 166 |
| • | • | • | • | • | |||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 167 | 82 F 168 | 83 G 169 | 84 L 170 | 85 A 171 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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