PDB-code
| Kinase structure | |
| Kinase: | PTK2B (PYK2) |
| Family: | FAK |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2181 |
| PDB: | 3H3C |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2009-05-26 |
| PubMed: | 19428251 |
| Chain: | A |
| Orthosteric ligand: | P1E |
 | |
| Structural information | |
| DFG conformation: | out-like |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 62.7° (18.1Å) |
| G-rich loop rotation: | 79.6° |
| Quality Score: | 7.6 |
| Resolution: | 2 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I11 | Ligand Yes | Protein Yes | |
| Pocket alignment | |
| Uniprot sequence: | RILGEGFFGEVYEVAVKTCKFMSEAVIMKNLDPHIVKLIGIWIIMELYPYGELGHYLERYLESINCVHRDIAVRNILVLGDFGLS |
| Sequence structure: | RILGEGFFGEVYEVAVKTCKFMSEAVIMKNLDPHIVKLIGIWIIMELYPYGELGHYLERYLESINCVHRDIAVRNILVLGDFGL_ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL509485 |
| Bioaffinities: | 6 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Focal adhesion kinase 1 | 5.4 | 5.4 | 5.4 | pIC50 | 3 |
| Homo sapiens | Protein tyrosine kinase 2 beta | 6.9 | 6.8 | 7.1 | pIC50 | 3 |
Kinase-ligand interaction pattern
• 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 R 429 | 2 I 430 | 3 L 431 | 4 G 432 | 5 E 433 | 6 G 434 | 7 F 435 | 8 F 436 | 9 G 437 | 10 E 438 | 11 V 439 | 12 Y 440 | 13 E 441 | 14 V 454 | 15 A 455 | 16 V 456 | 17 K 457 | 18 T 458 | 19 C 459 | 20 K 470 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 471 | 22 M 472 | 23 S 473 | 24 E 474 | 25 A 475 | 26 V 476 | 27 I 477 | 28 M 478 | 29 K 479 | 30 N 480 | 31 L 481 | 32 D 482 | 33 P 484 | 34 H 485 | 35 I 486 | 36 V 487 | 37 K 488 | 38 L 489 | 39 I 490 | 40 G 491 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 492 | 42 W 499 | 43 I 500 | 44 I 501 | 45 M 502 | 46 E 503 | 47 L 504 | 48 Y 505 | 49 P 506 | 50 Y 507 | 51 G 508 | 52 E 509 | 53 L 510 | 54 G 511 | 55 H 512 | 56 Y 513 | 57 L 514 | 58 E 515 | 59 R 516 | 60 Y 539 |
| • | • | • | •••• | • | •• | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 540 | 62 E 541 | 63 S 542 | 64 I 543 | 65 N 544 | 66 C 545 | 67 V 546 | 68 H 547 | 69 R 548 | 70 D 549 | 71 I 550 | 72 A 551 | 73 V 552 | 74 R 553 | 75 N 554 | 76 I 555 | 77 L 556 | 78 V 557 | 79 L 565 | 80 G 566 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 567 | 82 F 568 | 83 G 569 | 84 L 570 | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
