PDB-code
| Kinase structure | |
| Kinase: | MAPKAPK3 |
| Family: | MAPKAPK |
| Group: | CAMK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2095 |
| PDB: | 3R1N |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2011-05-25 |
| PubMed: | 21565500 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 05B |
 | |
| More entries for 3R1N | |||||
| 3R1N | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 48.5° (14.6Å) |
| G-rich loop rotation: | 67.5° |
| Quality Score: | 8 |
| Resolution: | 2.09 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I2 I4 I5 I9 | Ligand Yes No Yes Yes | Protein Yes Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | QVLGLGVNGKVLECALKLLKARQEVDHHWQASPHIVCILDVLIIMECMEGGELFSRIQEFLHSHNIAHRDVKPENLLYLTDFGFA |
| Sequence structure: | QVLGLGVNGKVLECALKLLKARQEVDHHWQASPHIVCILDVLIIMECMEGGELFSRIQEFLHSHNIAHRDVKPENLLYLTDFGFA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1738702 |
| Bioaffinities: | 6 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase-activated protein kinase 2 | 6.2 | 6.2 | 8.4 | pEC50 | 6 |
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 Q 48 | 2 V 49 | 3 L 50 | 4 G 51 | 5 L 52 | 6 G 53 | 7 V 54 | 8 N 55 | 9 G 56 | 10 K 57 | 11 V 58 | 12 L 59 | 13 E 60 | 14 C 70 | 15 A 71 | 16 L 72 | 17 K 73 | 18 L 74 | 19 L 75 | 20 K 80 |
| • | • | • | • | • | • | •• | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 81 | 22 R 82 | 23 Q 83 | 24 E 84 | 25 V 85 | 26 D 86 | 27 H 87 | 28 H 88 | 29 W 89 | 30 Q 90 | 31 A 91 | 32 S 92 | 33 P 95 | 34 H 96 | 35 I 97 | 36 V 98 | 37 C 99 | 38 I 100 | 39 L 101 | 40 D 102 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 103 | 42 L 115 | 43 I 116 | 44 I 117 | 45 M 118 | 46 E 119 | 47 C 120 | 48 M 121 | 49 E 122 | 50 G 123 | 51 G 124 | 52 E 125 | 53 L 126 | 54 F 127 | 55 S 128 | 56 R 129 | 57 I 130 | 58 Q 131 | 59 E 132 | 60 F 156 |
| • | • | • | •• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 157 | 62 H 158 | 63 S 159 | 64 H 160 | 65 N 161 | 66 I 162 | 67 A 163 | 68 H 164 | 69 R 165 | 70 D 166 | 71 V 167 | 72 K 168 | 73 P 169 | 74 E 170 | 75 N 171 | 76 L 172 | 77 L 173 | 78 Y 174 | 79 L 185 | 80 T 186 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 187 | 82 F 188 | 83 G 189 | 84 F 190 | 85 A 191 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
