PDB-code
| Kinase structure | |
| Kinase: | MAPK3 (Erk1) |
| Family: | MAPK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1494 |
| PDB: | 4QTB |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-07-23 |
| PubMed: | 25195011 |
| Chain: | B |
| (Alternate) Model: | A |
| Orthosteric ligand: | 38Z |
 | |
| More entries for 4QTB | |||||
| 4QTB | Alternative model: | A | Chain: | A | |
| 4QTB | Alternative model: | B | Chain: | A | |
| 4QTB | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 52.8° (16.3Å) |
| G-rich loop rotation: | 56.3° |
| Quality Score: | 8 |
| Resolution: | 1.4 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I3 I5 I9 | Ligand No Yes No | Protein Yes Yes No | |
| Pocket alignment | |
| Uniprot sequence: | QYIGEGAYGMVSSVAIKKIRTLREIQILLRFRENVIGIRDIYIVQDLME-TDLYKLLKSYIHSANVLHRDLKPSNLLIICDFGLA |
| Sequence structure: | QYIGEGAYGMVSSVAIKKIRTLREIQILLRFRENVIGIRDIYIVQDLME_TDLYKLLKSYIHSANVLHRDLKPSNLLIICDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3590107 |
| Bioaffinities: | 8 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase ERK1 | 8.1 | 8.1 | 8.4 | pIC50 | 2 |
| Homo sapiens | MAP kinase ERK2 | 8.4 | 7.7 | 9 | pIC50 | 6 |
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 Q 46 | 2 Y 47 | 3 I 48 | 4 G 49 | 5 E 50 | 6 G 51 | 7 A 52 | 8 Y 53 | 9 G 54 | 10 M 55 | 11 V 56 | 12 S 57 | 13 S 58 | 14 V 68 | 15 A 69 | 16 I 70 | 17 K 71 | 18 K 72 | 19 I 73 | 20 R 84 |
| • | • | • | • | • | •• | • | • | ||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 85 | 22 L 86 | 23 R 87 | 24 E 88 | 25 I 89 | 26 Q 90 | 27 I 91 | 28 L 92 | 29 L 93 | 30 R 94 | 31 F 95 | 32 R 96 | 33 E 98 | 34 N 99 | 35 V 100 | 36 I 101 | 37 G 102 | 38 I 103 | 39 R 104 | 40 D 105 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 106 | 42 Y 119 | 43 I 120 | 44 V 121 | 45 Q 122 | 46 D 123 | 47 L 124 | 48 M 125 | 49 E 126 | 50 _ _ | 51 T 127 | 52 D 128 | 53 L 129 | 54 Y 130 | 55 K 131 | 56 L 132 | 57 L 133 | 58 K 134 | 59 S 135 | 60 Y 156 |
| • | • | ••• | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 157 | 62 H 158 | 63 S 159 | 64 A 160 | 65 N 161 | 66 V 162 | 67 L 163 | 68 H 164 | 69 R 165 | 70 D 166 | 71 L 167 | 72 K 168 | 73 P 169 | 74 S 170 | 75 N 171 | 76 L 172 | 77 L 173 | 78 I 174 | 79 I 182 | 80 C 183 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 184 | 82 F 185 | 83 G 186 | 84 L 187 | 85 A 188 | |||||||||||||||
| • | • | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
