PDB-code
| Kinase structure | |
| Kinase: | GSK3B |
| Family: | GSK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2030 |
| PDB: | 4J1R |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-03-20 |
| Chain: | C |
| Orthosteric ligand: | I5R |
 | |
| More entries for 4J1R | |||
| 4J1R | Chain: | A | |
| 4J1R | Chain: | B | |
| 4J1R | Chain: | D | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 60.9° (17.9Å) |
| G-rich loop rotation: | 63° |
| Quality Score: | 8 |
| Resolution: | 2.7 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I5 | Ligand Yes | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | KVIGNGSFGVVYQVAIKKVFKNRELQIMRKLDCNIVRLRYFNLVLDYVP-ETVYRVARHYIHSFGICHRDIKPQNLLLLCDFGSA |
| Sequence structure: | KVIGNGSFGVVYQVAIKKVFKNRELQIMRKLDCNIVRLRYFNLVLDYVP_ETVYRVARHYIHSFGICHRDIKPQNLLLLCDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3969394 |
| Bioaffinities: | 2 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Glycogen synthase kinase-3 beta | 4.8 | 4.8 | 4.8 | pIC50 | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 5.1 | 5.1 | 5.1 | 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 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:
