3QKL - chain A | V-akt murine thymoma viral oncogene homolog 1
Structure information
PDB: | 3QKL |
PubMed: | 21392984 |
Release date: | 2011-03-30 |
Resolution: | 1.9 Å |
Kinase: | AKT1 |
Family: | Akt |
Group: | AGC |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.7Å) |
ASP rotation (xDFG.81) : | 5° |
PHE rotation (xDFG.82) : | 4° |
Activation loop position: | -3.9Å |
αC-helix position: | 17.1Å |
G-rich loop angle: | 60.2° |
G-rich loop distance: | 18.6Å |
G-rich loop rotation: | 57.3° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I5
H-bond protein
I11
H-bond protein
Binding pocket sequence
Uniprot | KLLGKGTFGKVILYAMKILHTLTENRVLQNSRPFLTALKYSCFVMEYANGGELFFHLSRLHSEKNVVYRDLKLENLMLITDFGLC |
Structure: | KLLGKGTFGKVILYAMKILHTLTENRVLQNSRPFLTALKYSCFVMEYANGGELFFHLSRLHSEKNVVYRDLKLENLMLITDFGLC |
Modified residues
Residue 308 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
Ligand HET-code: SMR
Ligand Name: N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
- En/disable resizing interacting res.
This ligand targets the following (sub)pockets:
Main pockets | |
---|---|
Front | |
Gate | |
Back |
Subpockets | |
---|---|
FP-I | |
FP-II | |
BP-I-A | |
BP-I-B | |
BP-II-in | |
BP-II-A-in | |
BP-II-B-in | |
BP-II-out | |
BP-II-B | |
BP-III | |
BP-IV | |
BP-V |
Kinase-ligand interactions
■ 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 154 | 2 L 155 | 3 L 156 | 4 G 157 | 5 K 158 | 6 G 159 | 7 T 160 | 8 F 161 | 9 G 162 | 10 K 163 | 11 V 164 | 12 I 165 | 13 L 166 | 14 Y 176 | 15 A 177 | 16 M 178 | 17 K 179 | 18 I 180 | 19 L 181 | 20 H 194 |
■ | ■ | ■ | ■ | ■▲ | ■ | ■ | ■ | ■ | ■ | ■ | |||||||||
αC | b.l | IV | |||||||||||||||||
21 T 195 | 22 L 196 | 23 T 197 | 24 E 198 | 25 N 199 | 26 R 200 | 27 V 201 | 28 L 202 | 29 Q 203 | 30 N 204 | 31 S 205 | 32 R 206 | 33 P 208 | 34 F 209 | 35 L 210 | 36 T 211 | 37 A 212 | 38 L 213 | 39 K 214 | 40 Y 215 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 S 216 | 42 C 224 | 43 F 225 | 44 V 226 | 45 M 227 | 46 E 228 | 47 Y 229 | 48 A 230 | 49 N 231 | 50 G 232 | 51 G 233 | 52 E 234 | 53 L 235 | 54 F 236 | 55 F 237 | 56 H 238 | 57 L 239 | 58 S 240 | 59 R 241 | 60 L 264 |
■ | ▲ | ■♦ | ▲ | ■ | |||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 H 265 | 62 S 266 | 63 E 267 | 64 K 268 | 65 N 269 | 66 V 270 | 67 V 271 | 68 Y 272 | 69 R 273 | 70 D 274 | 71 L 275 | 72 K 276 | 73 L 277 | 74 E 278 | 75 N 279 | 76 L 280 | 77 M 281 | 78 L 282 | 79 I 290 | 80 T 291 |
■ | ■ | ■ | ■ | ||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 292 | 82 F 293 | 83 G 294 | 84 L 295 | 85 C 296 | |||||||||||||||
■▲● |
Binding affinities
Ligand not found in ChEMBL.