3BIZ - chain A (model B) | WEE1 G2 checkpoint kinase
Structure information
PDB: | 3BIZ |
PubMed: | 18191399 |
Release date: | 2007-12-25 |
Resolution: | 2.2 Å |
Kinase: | WEE1 (Wee1) |
Family: | WEE |
Group: | Other |
Species: | HUMAN |
Quality Score: | 6.4 |
Missing Residues: | 4 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.9Å) |
ASP rotation (xDFG.81) : | 346° |
PHE rotation (xDFG.82) : | 343° |
Activation loop position: | -3.1Å |
αC-helix position: | 17.4Å |
G-rich loop angle: | - |
G-rich loop distance: | - |
G-rich loop rotation: | - |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I4
H-bond protein
I5
H-bond ligand
H-bond protein
Binding pocket sequence
Uniprot | EKIGSGEFGSVFKYAIKRSNALREVYAHAVLGSHVVRYFSALIQNEYCNGGSLADAISEYIHSMSLVHMDIKPSNIFIIGDLGHV |
Structure: | EKIGS____SVFKYAIKRSNALREVYAHAVLGSHVVRYFSALIQNEYCNGGSLADAISEYIHSMSLVHMDIKPSNIFIIGDLGHV |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 61E
Ligand Name: 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
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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.
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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 303 | 2 K 304 | 3 I 305 | 4 G 306 | 5 S 307 | 6 _ _ | 7 _ _ | 8 _ _ | 9 _ _ | 10 S 312 | 11 V 313 | 12 F 314 | 13 K 315 | 14 Y 325 | 15 A 326 | 16 I 327 | 17 K 328 | 18 R 329 | 19 S 330 | 20 N 342 |
■ | ■ | ■ | ■ | ■ | ■ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 A 343 | 22 L 344 | 23 R 345 | 24 E 346 | 25 V 347 | 26 Y 348 | 27 A 349 | 28 H 350 | 29 A 351 | 30 V 352 | 31 L 353 | 32 G 354 | 33 S 357 | 34 H 358 | 35 V 359 | 36 V 360 | 37 R 361 | 38 Y 362 | 39 F 363 | 40 S 364 |
■ | ■ | ||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A 365 | 42 L 373 | 43 I 374 | 44 Q 375 | 45 N 376 | 46 E 377 | 47 Y 378 | 48 C 379 | 49 N 380 | 50 G 381 | 51 G 382 | 52 S 383 | 53 L 384 | 54 A 385 | 55 D 386 | 56 A 387 | 57 I 388 | 58 S 389 | 59 E 390 | 60 Y 416 |
■ | ■▲ | ▲ | ■♦ | ■▲▲ | ■▲ | ■● | |||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 I 417 | 62 H 418 | 63 S 419 | 64 M 420 | 65 S 421 | 66 L 422 | 67 V 423 | 68 H 424 | 69 M 425 | 70 D 426 | 71 I 427 | 72 K 428 | 73 P 429 | 74 S 430 | 75 N 431 | 76 I 432 | 77 F 433 | 78 I 434 | 79 I 461 | 80 G 462 |
■♦ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 463 | 82 L 464 | 83 G 465 | 84 H 466 | 85 V 467 | |||||||||||||||
■ |
Binding affinities
ChEMBL ID:CHEMBL410261Bioaffinities: 5 records for 3 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Cyclin-dependent kinase 1 | 8 | 8 | 8 | pIC50 | 1 |
Homo sapiens | Serine/threonine-protein kinase Chk1 | 7.6 | 7.6 | 7.6 | pIC50 | 1 |
Homo sapiens | Serine/threonine-protein kinase WEE1 | 7.2 | 7.2 | 7.2 | pIC50 | 3 |