PDB-code
| Kinase structure | |
| Kinase: | MAP2K1 |
| Family: | STE7 |
| Group: | STE |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2062 |
| PDB: | 3SLS |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2012-02-29 |
| PubMed: | 22119475 |
| Chain: | B |
| (Alternate) Model: | A |
| Orthosteric ligand: | ANP |
 | |
| More entries for 3SLS | |||||
| 3SLS | Alternative model: | A | Chain: | A | |
| 3SLS | Alternative model: | B | Chain: | A | |
| 3SLS | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 46.7° (13.9Å) |
| G-rich loop rotation: | 53.4° |
| Quality Score: | 9.2 |
| Resolution: | 2.3 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 8 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-II-in | Cluster I3 I7 | Ligand No Yes | Protein Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | SELGAGNGGVVFKMARKLIQIIRELQVLHECNPYIVGFYGASICMEHMDGGSLDQVLKKLREKHKIMHRDVKPSNILVLCDFGVS |
| Sequence structure: | SELGAGNGGVVFKMARKLIQIIRELQVLHECNPYIVGFYGASICMEHMDGGSLDQVLKKLREKHKIMHRDVKPSNILVLCDFGVS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1230989 |
| Bioaffinities: | No (p)Ki/(p)IC50/(p)EC50 values for kinases found (confidence ≥ 8). |
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 72 | 2 E 73 | 3 L 74 | 4 G 75 | 5 A 76 | 6 G 77 | 7 N 78 | 8 G 79 | 9 G 80 | 10 V 81 | 11 V 82 | 12 F 83 | 13 K 84 | 14 M 94 | 15 A 95 | 16 R 96 | 17 K 97 | 18 L 98 | 19 I 99 | 20 Q 110 |
| • | • | • | • | • | • | • | •• | • | |||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 111 | 22 I 112 | 23 R 113 | 24 E 114 | 25 L 115 | 26 Q 116 | 27 V 117 | 28 L 118 | 29 H 119 | 30 E 120 | 31 C 121 | 32 N 122 | 33 P 124 | 34 Y 125 | 35 I 126 | 36 V 127 | 37 G 128 | 38 F 129 | 39 Y 130 | 40 G 131 |
| • | • | • | • | ||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 132 | 42 S 140 | 43 I 141 | 44 C 142 | 45 M 143 | 46 E 144 | 47 H 145 | 48 M 146 | 49 D 147 | 50 G 148 | 51 G 149 | 52 S 150 | 53 L 151 | 54 D 152 | 55 Q 153 | 56 V 154 | 57 L 155 | 58 K 156 | 59 K 157 | 60 L 180 |
| • | • | • | • | •• | • | •• | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 R 181 | 62 E 182 | 63 K 183 | 64 H 184 | 65 K 185 | 66 I 186 | 67 M 187 | 68 H 188 | 69 R 189 | 70 D 190 | 71 V 191 | 72 K 192 | 73 P 193 | 74 S 194 | 75 N 195 | 76 I 196 | 77 L 197 | 78 V 198 | 79 L 206 | 80 C 207 |
| • | • | • | • | • | |||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 208 | 82 F 209 | 83 G 210 | 84 V 211 | 85 S 212 | |||||||||||||||
| •• | •• | • | • | •• | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
