PDB-code
| Kinase structure | |
| Kinase: | NTRK2 (TRKB) |
| Family: | Trk |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1818 |
| PDB: | 4AT5 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2012-08-22 |
| PubMed: | 22902478 |
| Chain: | A |
| Orthosteric ligand: | MUJ |
 | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 64° (18.5Å) |
| G-rich loop rotation: | 62.9° |
| Quality Score: | 7.6 |
| Resolution: | 1.71 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-B BP-II-out BP-III | Cluster I1 I3 I7 O2 | Ligand No No Yes No | Protein Yes Yes Yes No |
| Pocket alignment | |
| Uniprot sequence: | RELGEGAFGKVFLVAVKTLDFHREAELLTNLQEHIVKFYGVIMVFEYMKHGDLNKFLRAYLASQHFVHRDLATRNCLVIGDFGMS |
| Sequence structure: | RELGEGAFGKVFLVAVKTLDFHREAELLTNLQEHIVKFYGVIMVFEYMKHGDLNKFLRAYLASQHFVHRDLATRNCLVIGDFGMS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL261849 |
| Bioaffinities: | 17 records for 4 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Macrophage colony stimulating factor receptor | 7.2 | 6.8 | 7.5 | pIC50 | 5 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 8.7 | 8.7 | 8.8 | pKd | 2 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 6.2 | 6.2 | 6.2 | pKd | 2 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 7.4 | 7.4 | 7.4 | pKd | 2 |
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 6.8 | 6.8 | 6.8 | pKi | 1 |
| Homo sapiens | NT-3 growth factor receptor | 6.9 | 6.9 | 6.9 | pKd | 2 |
| Homo sapiens | NT-3 growth factor receptor | 6.5 | 6.5 | 6.5 | pKi | 1 |
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 558 | 2 E 559 | 3 L 560 | 4 G 561 | 5 E 562 | 6 G 563 | 7 A 564 | 8 F 565 | 9 G 566 | 10 K 567 | 11 V 568 | 12 F 569 | 13 L 570 | 14 V 585 | 15 A 586 | 16 V 587 | 17 K 588 | 18 T 589 | 19 L 590 | 20 D 600 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 601 | 22 H 602 | 23 R 603 | 24 E 604 | 25 A 605 | 26 E 606 | 27 L 607 | 28 L 608 | 29 T 609 | 30 N 610 | 31 L 611 | 32 Q 612 | 33 E 614 | 34 H 615 | 35 I 616 | 36 V 617 | 37 K 618 | 38 F 619 | 39 Y 620 | 40 G 621 |
| • | • | • | • | ||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 622 | 42 I 630 | 43 M 631 | 44 V 632 | 45 F 633 | 46 E 634 | 47 Y 635 | 48 M 636 | 49 K 637 | 50 H 638 | 51 G 639 | 52 D 640 | 53 L 641 | 54 N 642 | 55 K 643 | 56 F 644 | 57 L 645 | 58 R 646 | 59 A 647 | 60 Y 682 |
| ••• | • | •• | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 683 | 62 A 684 | 63 S 685 | 64 Q 686 | 65 H 687 | 66 F 688 | 67 V 689 | 68 H 690 | 69 R 691 | 70 D 692 | 71 L 693 | 72 A 694 | 73 T 695 | 74 R 696 | 75 N 697 | 76 C 698 | 77 L 699 | 78 V 700 | 79 I 708 | 80 G 709 |
| • | • | • | • | • | |||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 710 | 82 F 711 | 83 G 712 | 84 M 713 | 85 S 714 | |||||||||||||||
| •• | • | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
