PDB-code
| Kinase structure | |
| Kinase: | GSK3B |
| Family: | GSK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2030 |
| PDB: | 7Z1F |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-03-08 |
| Chain: | A |
| Orthosteric ligand: | 3NG |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 59.1° (18Å) |
| G-rich loop rotation: | 45.3° |
| Quality Score: | 7.7 |
| Resolution: | 3 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 19 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-B | Cluster I3 I4 | Ligand No Yes | Protein No Yes |
| Pocket alignment | |
| Uniprot sequence: | KVIGNGSFGVVYQVAIKKVFKNRELQIMRKLDCNIVRLRYFNLVLDYVP-ETVYRVARHYIHSFGICHRDIKPQNLLLLCDFGSA |
| Sequence structure: | KVIGNGSFGVVYQVAIKKV_KNRELQIMRKLDCNIVRLRYFNLVLDYVP_ETVYRVARHYIHSFGICHRDIKPQNLLLLCDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1230165 |
| Bioaffinities: | 23 records for 12 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Casein kinase II alpha | 7.8 | 7 | 9.3 | pIC50 | 9 |
| Homo sapiens | Casein kinase II alpha | 9.3 | 9.3 | 9.3 | pKd | 2 |
| Homo sapiens | Casein kinase II alpha (prime) | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Dual specificity protein kinase CLK2 | 8.4 | 8.4 | 8.4 | pIC50 | 1 |
| Homo sapiens | Dual specificity protein kinase CLK3 | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 3 | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM1 | 7.3 | 7.3 | 7.3 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase PIM2 | 6.7 | 6.7 | 6.7 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase TBK1 | 7.5 | 7.5 | 7.5 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 7.3 | 7.3 | 7.3 | pIC50 | 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 _ _ |
| • | • | • | • | • | ••• | ||||||||||||||
| 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
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