PDB-code
| More entries for 3D0E | |||
| 3D0E | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 57.8° (17.6Å) |
| G-rich loop rotation: | 50.3° |
| Quality Score: | 8 |
| Resolution: | 2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-B | Cluster I1 I3 | Ligand No No | Protein Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | KLLGKGTFGKVILYAMKILHTVTESRVLQNTRPFLTALKYACFVMEYANGGELFFHLSRYLHSRDVVYRDIKLENLMLITDFGLC |
| Sequence structure: | KLLGKGTFGKVILYAMKILHTVTESRVLQNTRPFLTALKYACFVMEYANGGELFFHLSRYLHSRDVVYRDIKLENLMLITDFGLC |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL494089 |
| Bioaffinities: | 111 records for 72 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Rattus norvegicus | AMP-activated protein kinase, alpha-2 subunit | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
| Homo sapiens | CaM kinase I delta | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | CaM kinase IV | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | cAMP-dependent protein kinase alpha-catalytic subunit | 7.7 | 7.7 | 7.7 | pKd | 1 |
| Homo sapiens | cAMP-dependent protein kinase beta-1 catalytic subunit | 7.9 | 7.9 | 7.9 | pKd | 1 |
| Homo sapiens | cGMP-dependent protein kinase 1 beta | 7.5 | 7.5 | 7.5 | pIC50 | 1 |
| Homo sapiens | cGMP-dependent protein kinase 1 beta | 6.7 | 6.7 | 6.7 | pKd | 1 |
| Homo sapiens | cGMP-dependent protein kinase 2 | 8.5 | 8.5 | 8.5 | pKd | 1 |
| Homo sapiens | Citron Rho-interacting kinase | 6.7 | 6.7 | 6.7 | pKd | 1 |
| Homo sapiens | Death-associated protein kinase 1 | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 7.1 | 7.1 | 7.1 | pIC50 | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | Dual specificity protein kinase CLK2 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Glycogen synthase kinase-3 alpha | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 6.9 | 6.9 | 6.9 | pIC50 | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 7 | 7 | 7 | pKd | 1 |
| Homo sapiens | G protein-coupled receptor kinase 7 | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 1 | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 2 | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 3 | 6.7 | 6.7 | 6.7 | pKd | 1 |
| Homo sapiens | Interferon-induced, double-stranded RNA-activated protein kinase | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | MAP/microtubule affinity-regulating kinase 2 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Maternal embryonic leucine zipper kinase | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 2 | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 3 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | NUAK family SNF1-like kinase 1 | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | NUAK family SNF1-like kinase 2 | 7.1 | 7.1 | 7.1 | pKd | 1 |
| Homo sapiens | Platelet-derived growth factor receptor beta | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Protein kinase C beta | 7.7 | 7.7 | 7.7 | pIC50 | 1 |
| Homo sapiens | Protein kinase C delta | 7.9 | 7.9 | 7.9 | pIC50 | 1 |
| Homo sapiens | Protein kinase C delta | 7.3 | 7.3 | 7.3 | pKd | 1 |
| Homo sapiens | Protein kinase C epsilon | 7.7 | 7.7 | 7.7 | pIC50 | 1 |
| Homo sapiens | Protein kinase C epsilon | 8.3 | 8.3 | 8.3 | pKd | 1 |
| Homo sapiens | Protein kinase C eta | 8.7 | 8.7 | 8.7 | pIC50 | 1 |
| Homo sapiens | Protein kinase C eta | 8.6 | 8.6 | 8.6 | pKd | 1 |
| Homo sapiens | Protein kinase C iota | 6.6 | 6.6 | 6.6 | pKd | 1 |
| Homo sapiens | Protein kinase C mu | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Protein kinase C nu | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Protein kinase C theta | 8.7 | 8.7 | 8.7 | pIC50 | 1 |
| Homo sapiens | Protein kinase C theta | 7.8 | 7.8 | 7.8 | pKd | 1 |
| Homo sapiens | Protein kinase N1 | 7.5 | 7.5 | 7.5 | pKd | 1 |
| Homo sapiens | Protein kinase N2 | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Rattus norvegicus | RAC-alpha serine/threonine-protein kinase | 5.2 | 5.2 | 5.2 | pIC50 | 1 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.1 | 6.1 | 6.1 | pIC50 | 1 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.6 | 6.6 | 6.6 | pKd | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 6.7 | 6.7 | 6.7 | pKd | 1 |
| Homo sapiens | Rhodopsin kinase | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 1 | 5.9 | 5.9 | 5.9 | pIC50 | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 4 | 7.3 | 7.3 | 7.3 | pKd | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 5.1 | 5.1 | 5.1 | pIC50 | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 6.8 | 6.8 | 6.8 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 36 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 8.7 | 4.8 | 9.2 | pIC50 | 7 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 8.7 | 8.7 | 8.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 9 | 9 | 9 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT2 | 7.9 | 7.9 | 7.9 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT2 | 8.7 | 8.7 | 8.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase AKT2 | 8.4 | 8.4 | 8.4 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT3 | 8.1 | 8.1 | 8.1 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT3 | 8.5 | 8.5 | 8.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase AKT3 | 7.9 | 7.9 | 7.9 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase DCLK1 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase DCLK3 | 7 | 7 | 7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase LATS2 | 6.9 | 6.9 | 6.9 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase MST4 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Serine/threonine protein kinase NLK | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 1 | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 2 | 6.6 | 6.6 | 6.6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 4 | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 4 | 7.8 | 7.8 | 7.8 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK6 | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK6 | 7.7 | 7.7 | 7.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK7 | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK7 | 8.1 | 8.1 | 8.1 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM1 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM2 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM3 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Mycobacterium tuberculosis | Serine/threonine-protein kinase pknB | 8.5 | 8.5 | 8.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PRKX | 8.3 | 8.3 | 8.3 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PRKX | 8.1 | 8.1 | 8.1 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase Sgk3 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase SIK2 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO2 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO3 | 5 | 5 | 5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase ULK1 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase ULK2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | SPS1/STE20-related protein kinase YSK4 | 7.5 | 7.5 | 7.5 | pKd | 1 |
| Homo sapiens | Stem cell growth factor receptor | 5.8 | 5.1 | 6.9 | pKd | 7 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 5.9 | 5.9 | 5.9 | 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 K 156 | 2 L 157 | 3 L 158 | 4 G 159 | 5 K 160 | 6 G 161 | 7 T 162 | 8 F 163 | 9 G 164 | 10 K 165 | 11 V 166 | 12 I 167 | 13 L 168 | 14 Y 178 | 15 A 179 | 16 M 180 | 17 K 181 | 18 I 182 | 19 L 183 | 20 H 196 |
| • | • | • | • | • | • | • | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 197 | 22 V 198 | 23 T 199 | 24 E 200 | 25 S 201 | 26 R 202 | 27 V 203 | 28 L 204 | 29 Q 205 | 30 N 206 | 31 T 207 | 32 R 208 | 33 P 210 | 34 F 211 | 35 L 212 | 36 T 213 | 37 A 214 | 38 L 215 | 39 K 216 | 40 Y 217 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 218 | 42 C 226 | 43 F 227 | 44 V 228 | 45 M 229 | 46 E 230 | 47 Y 231 | 48 A 232 | 49 N 233 | 50 G 234 | 51 G 235 | 52 E 236 | 53 L 237 | 54 F 238 | 55 F 239 | 56 H 240 | 57 L 241 | 58 S 242 | 59 R 243 | 60 Y 265 |
| • | • | • | • | •• | ••• | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 266 | 62 H 267 | 63 S 268 | 64 R 269 | 65 D 270 | 66 V 271 | 67 V 272 | 68 Y 273 | 69 R 274 | 70 D 275 | 71 I 276 | 72 K 277 | 73 L 278 | 74 E 279 | 75 N 280 | 76 L 281 | 77 M 282 | 78 L 283 | 79 I 291 | 80 T 292 |
| ••• | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 293 | 82 F 294 | 83 G 295 | 84 L 296 | 85 C 297 | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
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