PDB-code
| Kinase structure | |
| Kinase: | MAPK1 (Erk2) |
| Family: | MAPK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1495 |
| PDB: | 8AOD |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2022-09-28 |
| PubMed: | 36101934 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | NY0 |
 | |
| More entries for 8AOD | |||||
| 8AOD | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 55.7° (16.6Å) |
| G-rich loop rotation: | 77.7° |
| Quality Score: | 9.3 |
| Resolution: | 1.62 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 7 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I1 I3 I5 | Ligand No No No | Protein Yes Yes Yes |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | NYI | ||||||||||||||||||
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| Pocket alignment | |
| Uniprot sequence: | SYIGEGAYGMVCSVAIKKIRTLREIKILLRFRENIIGINDIYIVQDLME-TDLYKLLKTYIHSANVLHRDLKPSNLLLICDFGLA |
| Sequence structure: | SYIGEGAYGMVCSVAIKKIRTLREIKILLRFRENIIGINDIYIVQDLME_TDLYKLLKTYIHSANVLHRDLKPSNLLLICDFGLA |
| Ligand affinity | |
| Ligand not found in ChEMBL. | |
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 E 33 | 6 G 34 | 7 A 35 | 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 I 103 | 44 V 104 | 45 Q 105 | 46 D 106 | 47 L 107 | 48 M 108 | 49 E 109 | 50 _ _ | 51 T 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
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
