PDB-code
| Kinase structure | |
| Kinase: | PRKACA (PKACa) |
| Family: | PKA |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1476 |
| PDB: | 3VQH |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2012-08-15 |
| PubMed: | 22869112 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | IQB |
 | |
| More entries for 3VQH | |||||
| 3VQH | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 55.9° (17.1Å) |
| G-rich loop rotation: | 70.5° |
| Quality Score: | 8 |
| Resolution: | 1.95 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I1 I4 I5 I9 I10 I11 | Ligand No No No No Yes No | Protein Yes Yes Yes Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
| Sequence structure: | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL104264 |
| Bioaffinities: | 24 records for 12 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | CaM-kinase kinase beta | 4.5 | 4.5 | 4.5 | pKi | 1 |
| Homo sapiens | Casein kinase I alpha | 4.4 | 4.4 | 4.4 | pKi | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 4.8 | 4.8 | 4.8 | pIC50 | 1 |
| Gallus gallus | Myosin light chain kinase, smooth muscle | 4.6 | 4.6 | 4.6 | pKi | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 4.6 | 4.6 | 4.6 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 5.4 | 5.4 | 6.6 | pIC50 | 2 |
| Homo sapiens | Rho-associated protein kinase 2 | 7.6 | 7.6 | 7.6 | pKd | 1 |
| Rattus norvegicus | Rho-associated protein kinase 2 | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Ribosomal protein S6 kinase 1 | 7.1 | 7.1 | 7.1 | pIC50 | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 6.9 | 6.9 | 6.9 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 5.7 | 5.6 | 5.8 | pIC50 | 6 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 5.4 | 5.4 | 5.4 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase AKT2 | 6.2 | 6.2 | 6.5 | pIC50 | 4 |
| Homo sapiens | Serine/threonine-protein kinase AKT3 | 6.7 | 6.7 | 6.7 | 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 K 47 | 2 T 48 | 3 L 49 | 4 G 50 | 5 T 51 | 6 G 52 | 7 S 53 | 8 F 54 | 9 G 55 | 10 R 56 | 11 V 57 | 12 M 58 | 13 L 59 | 14 Y 69 | 15 A 70 | 16 M 71 | 17 K 72 | 18 I 73 | 19 L 74 | 20 H 87 |
| • | • | • | • | • | • | • | • | • | • | • | |||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 88 | 22 L 89 | 23 N 90 | 24 E 91 | 25 K 92 | 26 R 93 | 27 I 94 | 28 L 95 | 29 Q 96 | 30 A 97 | 31 V 98 | 32 N 99 | 33 P 101 | 34 F 102 | 35 L 103 | 36 V 104 | 37 K 105 | 38 L 106 | 39 E 107 | 40 F 108 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 109 | 42 Y 117 | 43 M 118 | 44 V 119 | 45 M 120 | 46 E 121 | 47 Y 122 | 48 V 123 | 49 P 124 | 50 G 125 | 51 G 126 | 52 E 127 | 53 M 128 | 54 F 129 | 55 S 130 | 56 H 131 | 57 L 132 | 58 R 133 | 59 R 134 | 60 Y 156 |
| • | • | •• | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 157 | 62 H 158 | 63 S 159 | 64 L 160 | 65 D 161 | 66 L 162 | 67 I 163 | 68 Y 164 | 69 R 165 | 70 D 166 | 71 L 167 | 72 K 168 | 73 P 169 | 74 E 170 | 75 N 171 | 76 L 172 | 77 L 173 | 78 I 174 | 79 V 182 | 80 T 183 |
| • | •• | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 184 | 82 F 185 | 83 G 186 | 84 F 187 | 85 A 188 | |||||||||||||||
| ••• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
