2QLU - chain A | Activin A receptor type IIB
Structure information
PDB: | 2QLU |
PubMed: | 17893364 |
Release date: | 2007-11-20 |
Resolution: | 2 Å |
Kinase: | ACVR2B (ACTR2B) |
Family: | STKR |
Group: | TKL |
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 (3.5Å) |
ASP rotation (xDFG.81) : | 353° |
PHE rotation (xDFG.82) : | 9° |
Activation loop position: | -3.2Å |
αC-helix position: | 17.5Å |
G-rich loop angle: | 49.5° |
G-rich loop distance: | 14.6Å |
G-rich loop rotation: | 52.6° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I3
H-bond protein
I5
H-bond protein
Binding pocket sequence
Uniprot | EIKARGRFGCVWKVAVKIFSWQSEREIFSTPGENLLQFIAAWLITAFHDKGSLTDYLKGEGHKPSIAHRDFKSKNVLLLADFGLA |
Structure: | EIKARGRFGCVWKVAVKIFSWQSEREIFSTPGENLLQFIAAWLITAFHDKGSLTDYLKGEGHKPSIAHRDFKSKNVLLLADFGLA |
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
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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 E 194 | 2 I 195 | 3 K 196 | 4 A 197 | 5 R 198 | 6 G 199 | 7 R 200 | 8 F 201 | 9 G 202 | 10 C 203 | 11 V 204 | 12 W 205 | 13 K 206 | 14 V 214 | 15 A 215 | 16 V 216 | 17 K 217 | 18 I 218 | 19 F 219 | 20 S 226 |
■ | ■ | ||||||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 W 227 | 22 Q 228 | 23 S 229 | 24 E 230 | 25 R 231 | 26 E 232 | 27 I 233 | 28 F 234 | 29 S 235 | 30 T 236 | 31 P 237 | 32 G 238 | 33 E 242 | 34 N 243 | 35 L 244 | 36 L 245 | 37 Q 246 | 38 F 247 | 39 I 248 | 40 A 249 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A 250 | 42 W 262 | 43 L 263 | 44 I 264 | 45 T 265 | 46 A 266 | 47 F 267 | 48 H 268 | 49 D 269 | 50 K 270 | 51 G 271 | 52 S 272 | 53 L 273 | 54 T 274 | 55 D 275 | 56 Y 276 | 57 L 277 | 58 K 278 | 59 G 279 | 60 E 311 |
■▲ | ■♦ | ■▲ | ■ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 G 312 | 62 H 313 | 63 K 314 | 64 P 315 | 65 S 316 | 66 I 317 | 67 A 318 | 68 H 319 | 69 R 320 | 70 D 321 | 71 F 322 | 72 K 323 | 73 S 324 | 74 K 325 | 75 N 326 | 76 V 327 | 77 L 328 | 78 L 329 | 79 L 337 | 80 A 338 |
■ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 339 | 82 F 340 | 83 G 341 | 84 L 342 | 85 A 343 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL226345Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).