PDB-code
| Kinase structure | |
| Kinase: | Mapk14 (p38a) |
| Family: | MAPK |
| Group: | CMGC |
| Species: | MOUSE |
| PDB: | 1YW2 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2005-05-10 |
| PubMed: | 15837333 |
| Chain: | A |
| Orthosteric ligand: | PGJ |
 | |
| Structural information | |
| DFG conformation: | out-like |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 56° (17.2Å) |
| G-rich loop rotation: | 51.2° |
| Quality Score: | 7.2 |
| Resolution: | 2.01 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 | Ligand Yes No | Protein Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | SPVGSGAYGSVCAVAVKKLRTYRELRLLKHMKENVIGLLDVYLVTHLMG-ADLNNIVKCYIHSADIIHRDLKPSNLAVILDFGLA |
| Sequence structure: | SPVGSGAYGSVCAVAVKKLRTYRELRLLKHMKENVIGLLDVYLVTHLMG_ADLNNIVKCYIHSADIIHRDLKPSNLAVILDFG_A |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL371491 |
| Bioaffinities: | 1 record for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase p38 alpha | 6.3 | 6.3 | 6.3 | 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 1028 | 2 P 1029 | 3 V 1030 | 4 G 1031 | 5 S 1032 | 6 G 1033 | 7 A 1034 | 8 Y 1035 | 9 G 1036 | 10 S 1037 | 11 V 1038 | 12 C 1039 | 13 A 1040 | 14 V 1050 | 15 A 1051 | 16 V 1052 | 17 K 1053 | 18 K 1054 | 19 L 1055 | 20 R 1067 |
| • | • | • | • | • | •• | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 1068 | 22 Y 1069 | 23 R 1070 | 24 E 1071 | 25 L 1072 | 26 R 1073 | 27 L 1074 | 28 L 1075 | 29 K 1076 | 30 H 1077 | 31 M 1078 | 32 K 1079 | 33 E 1081 | 34 N 1082 | 35 V 1083 | 36 I 1084 | 37 G 1085 | 38 L 1086 | 39 L 1087 | 40 D 1088 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 1089 | 42 Y 1103 | 43 L 1104 | 44 V 1105 | 45 T 1106 | 46 H 1107 | 47 L 1108 | 48 M 1109 | 49 G 1110 | 50 _ _ | 51 A 1111 | 52 D 1112 | 53 L 1113 | 54 N 1114 | 55 N 1115 | 56 I 1116 | 57 V 1117 | 58 K 1118 | 59 C 1119 | 60 Y 1140 |
| • | • | • | • | • | •• | •• | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 1141 | 62 H 1142 | 63 S 1143 | 64 A 1144 | 65 D 1145 | 66 I 1146 | 67 I 1147 | 68 H 1148 | 69 R 1149 | 70 D 1150 | 71 L 1151 | 72 K 1152 | 73 P 1153 | 74 S 1154 | 75 N 1155 | 76 L 1156 | 77 A 1157 | 78 V 1158 | 79 I 1166 | 80 L 1167 |
| DFG | a.l | ||||||||||||||||||
| 81 D 1168 | 82 F 1169 | 83 G 1170 | 84 _ _ | 85 A 1172 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
