PDB-code
| Kinase structure | |
| Kinase: | GSK3B |
| Family: | GSK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2030 |
| PDB: | 7OY5 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2022-03-02 |
| PubMed: | 34959172 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 39I |
 | |
| More entries for 7OY5 | |||||
| 7OY5 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 56° (17.1Å) |
| G-rich loop rotation: | 49.2° |
| Quality Score: | 9 |
| Resolution: | 2.57 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 10 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I5 | Ligand No | Protein Yes | |
| Pocket alignment | |
| Uniprot sequence: | KVIGNGSFGVVYQVAIKKVFKNRELQIMRKLDCNIVRLRYFNLVLDYVP-ETVYRVARHYIHSFGICHRDIKPQNLLLLCDFGSA |
| Sequence structure: | KVIGNGSFGVVYQVAIKKVFKNRELQIMRKLDCNIVRLRYFNLVLDYVP_ETVYRVARHYIHSFGICHRDIKPQNLLLLCDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1997924 |
| Bioaffinities: | 39 records for 37 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Activin receptor type-1 | 6.8 | 6.8 | 6.8 | pKi | 1 |
| Homo sapiens | ALK tyrosine kinase receptor | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | AMP-activated protein kinase, alpha-1 subunit | 8.4 | 8.4 | 8.4 | pKi | 1 |
| Homo sapiens | cAMP-dependent protein kinase alpha-catalytic subunit | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 8.4 | 8.4 | 8.4 | pKi | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Fibroblast growth factor receptor 1 | 8.3 | 8.3 | 8.3 | pKi | 1 |
| Homo sapiens | Fibroblast growth factor receptor 3 | 8.5 | 8.5 | 8.5 | pKi | 1 |
| Homo sapiens | Focal adhesion kinase 1 | 8.3 | 8.3 | 8.3 | pKi | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 8.1 | 8.1 | 8.1 | pKi | 1 |
| Homo sapiens | Hepatocyte growth factor receptor | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Insulin-like growth factor I receptor | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Misshapen-like kinase 1 | 6.8 | 6.8 | 6.8 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 2 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 7 | 7 | 7 | pKi | 1 |
| Homo sapiens | Protein kinase C nu | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Protein kinase N2 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Proto-oncogene tyrosine-protein kinase ROS | 9 | 9 | 9 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 3 | 7 | 7 | 7 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase MST2 | 8.8 | 8.8 | 8.8 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 4 | 7.3 | 7.3 | 7.3 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase BTK | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase FYN | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 8.7 | 8.7 | 8.7 | pKi | 2 |
| Homo sapiens | Tyrosine-protein kinase LCK | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 8.1 | 8.1 | 8.1 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor TYRO3 | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase SYK | 7.9 | 7.9 | 7.9 | pKi | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 7.5 | 7.5 | 7.5 | pKi | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 7.5 | 7.5 | 7.5 | 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 K 60 | 2 V 61 | 3 I 62 | 4 G 63 | 5 N 64 | 6 G 65 | 7 S 66 | 8 F 67 | 9 G 68 | 10 V 69 | 11 V 70 | 12 Y 71 | 13 Q 72 | 14 V 82 | 15 A 83 | 16 I 84 | 17 K 85 | 18 K 86 | 19 V 87 | 20 F 93 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 K 94 | 22 N 95 | 23 R 96 | 24 E 97 | 25 L 98 | 26 Q 99 | 27 I 100 | 28 M 101 | 29 R 102 | 30 K 103 | 31 L 104 | 32 D 105 | 33 C 107 | 34 N 108 | 35 I 109 | 36 V 110 | 37 R 111 | 38 L 112 | 39 R 113 | 40 Y 114 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 F 115 | 42 N 129 | 43 L 130 | 44 V 131 | 45 L 132 | 46 D 133 | 47 Y 134 | 48 V 135 | 49 P 136 | 50 _ _ | 51 E 137 | 52 T 138 | 53 V 139 | 54 Y 140 | 55 R 141 | 56 V 142 | 57 A 143 | 58 R 144 | 59 H 145 | 60 Y 171 |
| • | •• | •• | • | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 172 | 62 H 173 | 63 S 174 | 64 F 175 | 65 G 176 | 66 I 177 | 67 C 178 | 68 H 179 | 69 R 180 | 70 D 181 | 71 I 182 | 72 K 183 | 73 P 184 | 74 Q 185 | 75 N 186 | 76 L 187 | 77 L 188 | 78 L 189 | 79 L 198 | 80 C 199 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 200 | 82 F 201 | 83 G 202 | 84 S 203 | 85 A 204 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
