6Z36 - chain A (model B) | Activin A receptor type I
Structure information
PDB: | 6Z36 |
PubMed: | - |
Release date: | 2020-05-27 |
Resolution: | 1.37 Å |
Kinase: | ACVR1 (ALK2) |
Family: | STKR |
Group: | TKL |
Species: | HUMAN |
Quality Score: | 8.3 |
Missing Residues: | 0 |
Missing Atoms: | 17 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | No (5.9Å) |
ASP rotation (xDFG.81) : | 357° |
PHE rotation (xDFG.82) : | 6° |
Activation loop position: | -3.5Å |
αC-helix position: | 17.8Å |
G-rich loop angle: | 55.5° |
G-rich loop distance: | 17.1Å |
G-rich loop rotation: | 46.4° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I2
H-bond protein
I5
H-bond protein
I10
H-bond ligand
H-bond protein
Binding pocket sequence
Uniprot | ECVGKGRYGEVWRVAVKIFSWFRETELYNTVMENILGFIASWLITHYHEMGSLYDYLQLTQGKPAIAHRDLKSKNILVIADLGLA |
Structure: | ECVGKGRYGEVWRVAVKIFSWFRETELYNTVMENILGFIASWLITHYHEMGSLYDYLQLTQGKPAIAHRDLKSKNILVIADLGLA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: Q5Z
Ligand Name: 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
- Download image
- 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 E 212 | 2 C 213 | 3 V 214 | 4 G 215 | 5 K 216 | 6 G 217 | 7 R 218 | 8 Y 219 | 9 G 220 | 10 E 221 | 11 V 222 | 12 W 223 | 13 R 224 | 14 V 232 | 15 A 233 | 16 V 234 | 17 K 235 | 18 I 236 | 19 F 237 | 20 S 244 |
■ | ■ | ■ | ■ | ■ | |||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 W 245 | 22 F 246 | 23 R 247 | 24 E 248 | 25 T 249 | 26 E 250 | 27 L 251 | 28 Y 252 | 29 N 253 | 30 T 254 | 31 V 255 | 32 M 256 | 33 E 260 | 34 N 261 | 35 I 262 | 36 L 263 | 37 G 264 | 38 F 265 | 39 I 266 | 40 A 267 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 S 268 | 42 W 280 | 43 L 281 | 44 I 282 | 45 T 283 | 46 H 284 | 47 Y 285 | 48 H 286 | 49 E 287 | 50 M 288 | 51 G 289 | 52 S 290 | 53 L 291 | 54 Y 292 | 55 D 293 | 56 Y 294 | 57 L 295 | 58 Q 296 | 59 L 297 | 60 T 326 |
■ | ■ | ■♦♦ | ■▲ | ■ | ■ | ||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 Q 327 | 62 G 328 | 63 K 329 | 64 P 330 | 65 A 331 | 66 I 332 | 67 A 333 | 68 H 334 | 69 R 335 | 70 D 336 | 71 L 337 | 72 K 338 | 73 S 339 | 74 K 340 | 75 N 341 | 76 I 342 | 77 L 343 | 78 V 344 | 79 I 352 | 80 A 353 |
■ | ■ | ■ | |||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 354 | 82 L 355 | 83 G 356 | 84 L 357 | 85 A 358 | |||||||||||||||
■ |
Binding affinities
ChEMBL ID:CHEMBL4635321Bioaffinities: 4 records for 2 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Activin receptor type-1 | 7.3 | 7.3 | 8.1 | pIC50 | 2 |
Homo sapiens | TGF-beta receptor type I | 5.5 | 5.5 | 5.8 | pIC50 | 2 |
Allosteric ligand
Ligand HET-code: Q5Z
Ligand Name: 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
Binding affinities
Ligand not found in ChEMBL.