PDB-code
| Kinase structure | |
| Kinase: | MAPK14 (p38a) |
| Family: | MAPK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1499 |
| PDB: | 3HL7 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2009-07-14 |
| PubMed: | 19496616 |
| Chain: | A |
| Orthosteric ligand: | I47 |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.1° (16.1Å) |
| G-rich loop rotation: | 72° |
| Quality Score: | 8 |
| Resolution: | 1.88 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B | Cluster I1 I5 I10 | Ligand No No Yes | Protein Yes Yes Yes |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | I46 | ||||||||||||||||||
 | |||||||||||||||||||
| Pocket alignment | |
| Uniprot sequence: | SPVGSGAYGSVCAVAVKKLRTYRELRLLKHMKENVIGLLDVYLVTHLMG-ADLNNIVKCYIHSADIIHRDLKPSNLAVILDFGLA |
| Sequence structure: | SPVGSGAYGSVCAVAVKKLRTYRELRLLKHMKENVIGLLDVYLVTHLMG_ADLNNIVKCYIHSADIIHRDLKPSNLAVILDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1090173 |
| Bioaffinities: | 2 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase p38 alpha | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | MAP kinase p38 beta | 5.5 | 5.5 | 5.5 | 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 S 27 | 2 P 28 | 3 V 29 | 4 G 30 | 5 S 31 | 6 G 32 | 7 A 33 | 8 Y 34 | 9 G 35 | 10 S 36 | 11 V 37 | 12 C 38 | 13 A 39 | 14 V 49 | 15 A 50 | 16 V 51 | 17 K 52 | 18 K 53 | 19 L 54 | 20 R 66 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 67 | 22 Y 68 | 23 R 69 | 24 E 70 | 25 L 71 | 26 R 72 | 27 L 73 | 28 L 74 | 29 K 75 | 30 H 76 | 31 M 77 | 32 K 78 | 33 E 80 | 34 N 81 | 35 V 82 | 36 I 83 | 37 G 84 | 38 L 85 | 39 L 86 | 40 D 87 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 88 | 42 Y 102 | 43 L 103 | 44 V 104 | 45 T 105 | 46 H 106 | 47 L 107 | 48 M 108 | 49 G 109 | 50 _ _ | 51 A 110 | 52 D 111 | 53 L 112 | 54 N 113 | 55 N 114 | 56 I 115 | 57 V 116 | 58 K 117 | 59 C 118 | 60 Y 139 |
| • | • | • | • | •• | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 140 | 62 H 141 | 63 S 142 | 64 A 143 | 65 D 144 | 66 I 145 | 67 I 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 A 156 | 78 V 157 | 79 I 165 | 80 L 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:
