PDB-code
| Kinase structure | |
| Kinase: | MAPK14 (p38a) |
| Family: | MAPK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1499 |
| PDB: | 3HLL |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2009-07-14 |
| PubMed: | 19496616 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | I45 |
 | |
| More entries for 3HLL | |||||
| 3HLL | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 52.4° (15.8Å) |
| G-rich loop rotation: | 56.8° |
| Quality Score: | 7.6 |
| Resolution: | 1.95 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B | Cluster I3 I4 I5 I10 | Ligand No No No No | Protein Yes Yes Yes Yes |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | I46 | ||||||||||||||||||
 | |||||||||||||||||||
| Pocket alignment | |
| Uniprot sequence: | SPVGSGAYGSVCAVAVKKLRTYRELRLLKHMKENVIGLLDVYLVTHLMG-ADLNNIVKCYIHSADIIHRDLKPSNLAVILDFGLA |
| Sequence structure: | SPVGSGAYGSVCAVAVKKLRTYRELRLLKHMKENVIGLLDVYLVTHLMG_ADLNNIVKCYIHSADIIHRDLKPSNLAVILDFGL_ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1088751 |
| Bioaffinities: | 12 records for 4 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase p38 alpha | 8.2 | 6.6 | 9 | pIC50 | 6 |
| Homo sapiens | MAP kinase p38 alpha | 8.6 | 8.6 | 8.6 | pKd | 1 |
| Homo sapiens | MAP kinase p38 alpha | 8.2 | 8.2 | 8.5 | pKi | 2 |
| Homo sapiens | MAP kinase p38 beta | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | MAP kinase p38 gamma | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 5.3 | 5.3 | 5.3 | pKi | 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 28 | 2 P 29 | 3 V 30 | 4 G 31 | 5 S 32 | 6 G 33 | 7 A 34 | 8 Y 35 | 9 G 36 | 10 S 37 | 11 V 38 | 12 C 39 | 13 A 40 | 14 V 50 | 15 A 51 | 16 V 52 | 17 K 53 | 18 K 54 | 19 L 55 | 20 R 67 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 68 | 22 Y 69 | 23 R 70 | 24 E 71 | 25 L 72 | 26 R 73 | 27 L 74 | 28 L 75 | 29 K 76 | 30 H 77 | 31 M 78 | 32 K 79 | 33 E 81 | 34 N 82 | 35 V 83 | 36 I 84 | 37 G 85 | 38 L 86 | 39 L 87 | 40 D 88 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 89 | 42 Y 103 | 43 L 104 | 44 V 105 | 45 T 106 | 46 H 107 | 47 L 108 | 48 M 109 | 49 G 110 | 50 _ _ | 51 A 111 | 52 D 112 | 53 L 113 | 54 N 114 | 55 N 115 | 56 I 116 | 57 V 117 | 58 K 118 | 59 C 119 | 60 Y 140 |
| • | • | • | • | • | •• | •• | • | • | |||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 141 | 62 H 142 | 63 S 143 | 64 A 144 | 65 D 145 | 66 I 146 | 67 I 147 | 68 H 148 | 69 R 149 | 70 D 150 | 71 L 151 | 72 K 152 | 73 P 153 | 74 S 154 | 75 N 155 | 76 L 156 | 77 A 157 | 78 V 158 | 79 I 166 | 80 L 167 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 168 | 82 F 169 | 83 G 170 | 84 L 171 | 85 _ _ | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
