PDB-code
| Kinase structure | |
| Kinase: | JAK2-b |
| Family: | JakB |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2048 |
| PDB: | 5WIL |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2018-08-01 |
| PubMed: | 30763067 |
| Chain: | A |
| Orthosteric ligand: | YDJ |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 50.4° (14.8Å) |
| G-rich loop rotation: | 69° |
| Quality Score: | 9.2 |
| Resolution: | 2.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 8 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I2 I5 I6 I11 | Ligand Yes No Yes Yes | Protein Yes Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | ESLGQGTFTKIFKVLLKVLESFFEAASMMSKLKHLVLNYGVILVQEFVKFGSLDTYLKKFLEENTLIHGNVCAKNILLTGNPPFI |
| Sequence structure: | ESLGQGTFTKIFKVLLKVLESFFEAASMSKLSKHLVLNYGVILVQEFVKFGSLDTYLKKFLEENTLIHGNVCAKNILLLSDPGIS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2041933 |
| Bioaffinities: | 6 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6.6 | 6.6 | 8 | pEC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 8.2 | 8.1 | 8.3 | pIC50 | 4 |
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 E 549 | 2 S 550 | 3 L 551 | 4 G 552 | 5 Q 553 | 6 G 554 | 7 T 555 | 8 F 556 | 9 T 557 | 10 K 558 | 11 I 559 | 12 F 560 | 13 K 561 | 14 V 578 | 15 L 579 | 16 L 580 | 17 K 581 | 18 V 582 | 19 L 583 | 20 E 592 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 S 593 | 22 F 594 | 23 F 595 | 24 E 596 | 25 A 597 | 26 A 598 | 27 S 599 | 28 M 601 | 29 S 602 | 30 K 603 | 31 L 604 | 32 S 605 | 33 K 607 | 34 H 608 | 35 L 609 | 36 V 610 | 37 L 611 | 38 N 612 | 39 Y 613 | 40 G 614 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 615 | 42 I 623 | 43 L 624 | 44 V 625 | 45 Q 626 | 46 E 627 | 47 F 628 | 48 V 629 | 49 K 630 | 50 F 631 | 51 G 632 | 52 S 633 | 53 L 634 | 54 D 635 | 55 T 636 | 56 Y 637 | 57 L 638 | 58 K 639 | 59 K 640 | 60 F 663 |
| • | •• | •• | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 664 | 62 E 665 | 63 E 666 | 64 N 667 | 65 T 668 | 66 L 669 | 67 I 670 | 68 H 671 | 69 G 672 | 70 N 673 | 71 V 674 | 72 C 675 | 73 A 676 | 74 K 677 | 75 N 678 | 76 I 679 | 77 L 680 | 78 L 681 | 79 L 697 | 80 S 698 |
| •• | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 699 | 82 P 700 | 83 G 701 | 84 I 702 | 85 S 703 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
