4OTP - chain A | Serine/threonine-protein kinase RIO1
Structure information
PDB: | 4OTP |
PubMed: | 24948609 |
Release date: | 2014-07-02 |
Resolution: | 2.7 Å |
Kinase: | RIOK1 |
Family: | RIO |
Group: | Atypical |
Species: | HUMAN |
Quality Score: | 9.2 |
Missing Residues: | 0 |
Missing Atoms: | 4 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (3Å) |
ASP rotation (xDFG.81) : | 327° |
PHE rotation (xDFG.82) : | 344° |
Activation loop position: | -3.5Å |
αC-helix position: | 16.5Å |
G-rich loop angle: | 52.5° |
G-rich loop distance: | 16.8Å |
G-rich loop rotation: | 20.1° |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | GCISTGKEANVYHRAIKIYWAEKEMRNLIRLNIPCPEPIMLVLVMSFIGAPLLKNVQLSMYQDARLVHADLSEFNMLYIIDVSQS |
Structure: | GCISTGKEANVYHRAIKIYWAEKEMRNLIRLNIPCPEPIMLVLVMSFIGAPLLKNVQLSMYQDARLVHADLSEFNMLYIIXVSQS |
Modified residues
No modified residues identified.
Orthosteric ligand
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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 G 184 | 2 C 185 | 3 I 186 | 4 S 187 | 5 T 188 | 6 G 189 | 7 K 190 | 8 E 191 | 9 A 192 | 10 N 193 | 11 V 194 | 12 Y 195 | 13 H 196 | 14 R 205 | 15 A 206 | 16 I 207 | 17 K 208 | 18 I 209 | 19 Y 210 | 20 W 246 |
■ | ■ | ■ | ■ | ▲● | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 A 247 | 22 E 248 | 23 K 249 | 24 E 250 | 25 M 251 | 26 R 252 | 27 N 253 | 28 L 254 | 29 I 255 | 30 R 256 | 31 L 257 | 32 N 258 | 33 I 262 | 34 P 263 | 35 C 264 | 36 P 265 | 37 E 266 | 38 P 267 | 39 I 268 | 40 M 269 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 L 270 | 42 V 274 | 43 L 275 | 44 V 276 | 45 M 277 | 46 S 278 | 47 F 279 | 48 I 280 | 49 G 281 | 50 A 287 | 51 P 288 | 52 L 289 | 53 L 290 | 54 K 291 | 55 N 292 | 56 V 293 | 57 Q 294 | 58 L 295 | 59 S 296 | 60 M 314 |
■ | ▲ | ■♦ | ■▲ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 Y 315 | 62 Q 316 | 63 D 317 | 64 A 318 | 65 R 319 | 66 L 320 | 67 V 321 | 68 H 322 | 69 A 323 | 70 D 324 | 71 L 325 | 72 S 326 | 73 E 327 | 74 F 328 | 75 N 329 | 76 M 330 | 77 L 331 | 78 Y 332 | 79 I 339 | 80 I 340 |
■ | ■ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 X 341 | 82 V 342 | 83 S 343 | 84 Q 344 | 85 S 345 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL14830Bioaffinities: 2 records for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 4.2 | 4.2 | 5.4 | pKd | 2 |