PDB-code
| Kinase structure | |
| Kinase: | MAP2K2 |
| Family: | STE7 |
| Group: | STE |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2063 |
| PDB: | 1S9I |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2004-11-23 |
| PubMed: | 15543157 |
| Chain: | A |
| Orthosteric ligand: | ATP |
 | |
| More entries for 1S9I | |||
| 1S9I | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 48.3° (14.3Å) |
| G-rich loop rotation: | 46.4° |
| Quality Score: | 8 |
| Resolution: | 3.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-II-in | |||
| Pocket alignment | |
| Uniprot sequence: | SELGAGNGGVVTKMARKLIQIIRELQVLHECNPYIVGFYGASICMEHMDGGSLDQVLKELREKHQIMHRDVKPSNILVLCDFGVS |
| Sequence structure: | SELGAGNGGVVTKMARKLIQIIRELQVLHECNPYIVGFYGASICMEHMDGGSLDQVLKELREKHQIMHRDVKPSNILVLCDFGVS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL14249 |
| Bioaffinities: | 4 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase-activated protein kinase 2 | 5.2 | 4.9 | 5.6 | pIC50 | 3 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 5.6 | 5.6 | 5.6 | pKd | 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 76 | 2 E 77 | 3 L 78 | 4 G 79 | 5 A 80 | 6 G 81 | 7 N 82 | 8 G 83 | 9 G 84 | 10 V 85 | 11 V 86 | 12 T 87 | 13 K 88 | 14 M 98 | 15 A 99 | 16 R 100 | 17 K 101 | 18 L 102 | 19 I 103 | 20 Q 114 |
| • | • | • | • | • | • | ••• | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 115 | 22 I 116 | 23 R 117 | 24 E 118 | 25 L 119 | 26 Q 120 | 27 V 121 | 28 L 122 | 29 H 123 | 30 E 124 | 31 C 125 | 32 N 126 | 33 P 128 | 34 Y 129 | 35 I 130 | 36 V 131 | 37 G 132 | 38 F 133 | 39 Y 134 | 40 G 135 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 136 | 42 S 144 | 43 I 145 | 44 C 146 | 45 M 147 | 46 E 148 | 47 H 149 | 48 M 150 | 49 D 151 | 50 G 152 | 51 G 153 | 52 S 154 | 53 L 155 | 54 D 156 | 55 Q 157 | 56 V 158 | 57 L 159 | 58 K 160 | 59 E 161 | 60 L 184 |
| • | • | • | • | •• | ••• | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 R 185 | 62 E 186 | 63 K 187 | 64 H 188 | 65 Q 189 | 66 I 190 | 67 M 191 | 68 H 192 | 69 R 193 | 70 D 194 | 71 V 195 | 72 K 196 | 73 P 197 | 74 S 198 | 75 N 199 | 76 I 200 | 77 L 201 | 78 V 202 | 79 L 210 | 80 C 211 |
| • | • | •• | • | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 212 | 82 F 213 | 83 G 214 | 84 V 215 | 85 S 216 | |||||||||||||||
| • | •• | • | • | • | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
