PDB-code
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 67° (19.9Å) |
| G-rich loop rotation: | 63.3° |
| Quality Score: | 6.8 |
| Resolution: | 2.36 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-B BP-II-out BP-III | Cluster I1 | Ligand No | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | RELGEGAFGKVFLVAVKTLDFHREAELLTNLQEHIVKFYGVIMVFEYMKHGDLNKFLRAYLASQHFVHRDLATRNCLVIGDFGMS |
| Sequence structure: | RELGEGAFGKVFLVAVKTLDFHREAELLTNLQEHIVKFYGVIMVFEYMKHGDLNKFLRAYLASQHFVHRDLATRNCLVIGDFGMS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1998585 |
| Bioaffinities: | 92 records for 88 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | 3-phosphoinositide dependent protein kinase-1 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | ALK tyrosine kinase receptor | 7.9 | 7.9 | 7.9 | pKi | 1 |
| Homo sapiens | BR serine/threonine-protein kinase 1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | CaM kinase I alpha | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | CaM kinase II beta | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | CaM kinase II delta | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | CaM kinase II gamma | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | Casein kinase I alpha | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Casein kinase I delta | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Casein kinase I gamma 1 | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | Casein kinase I gamma 2 | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | Cyclin-dependent kinase 1 | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | Dual specificity protein kinase CLK2 | 5.4 | 5.4 | 5.4 | pKi | 1 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 3 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Ephrin type-A receptor 2 | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Fibroblast growth factor receptor 1 | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Fibroblast growth factor receptor 3 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Focal adhesion kinase 1 | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | Glycogen synthase kinase-3 alpha | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Hepatocyte growth factor receptor | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 2 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 4 | 7.9 | 7.9 | 7.9 | pKi | 1 |
| Homo sapiens | Insulin receptor | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Interleukin-1 receptor-associated kinase 1 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | LIM domain kinase 1 | 5.4 | 5.4 | 5.4 | pKi | 1 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | MAP kinase p38 delta | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | MAP kinase p38 gamma | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | MAP/microtubule affinity-regulating kinase 2 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Maternal embryonic leucine zipper kinase | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Misshapen-like kinase 1 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 2 | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 7.6 | 7.6 | 7.6 | pKi | 1 |
| Homo sapiens | Mixed lineage kinase 7 | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 7.9 | 7.9 | 7.9 | pKi | 1 |
| Homo sapiens | NT-3 growth factor receptor | 8.6 | 8.6 | 8.6 | pKi | 1 |
| Homo sapiens | Protein kinase C nu | 5.4 | 5.4 | 5.4 | pKi | 1 |
| Homo sapiens | Protein tyrosine kinase 2 beta | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | Proto-oncogene tyrosine-protein kinase ROS | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Ribosomal protein S6 kinase 1 | 7.6 | 7.6 | 7.6 | pKi | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 3 | 6.6 | 6.6 | 6.6 | pKi | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 4 | 7.1 | 7.1 | 7.1 | pKi | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 6.2 | 6.2 | 6.2 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase 33 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase c-TAK1 | 7 | 7 | 7 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase D2 | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase MST2 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase NEK2 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Nek4 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM1 | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK3 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK4 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Sgk2 | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase SRPK1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Stem cell growth factor receptor | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL | 7.5 | 7.5 | 7.5 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase BLK | 7 | 7 | 7 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase BRK | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase BTK | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase CTK | 6.8 | 6.8 | 6.8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase FER | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase FES | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase FRK | 8.3 | 8.3 | 8.3 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase FYN | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase ITK/TSK | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 6.8 | 6.8 | 6.8 | pKi | 2 |
| Homo sapiens | Tyrosine-protein kinase LCK | 6.9 | 6.9 | 6.9 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 8.7 | 8.7 | 8.7 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor TYRO3 | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor UFO | 8.9 | 8.9 | 8.9 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase SYK | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 8.6 | 8.6 | 8.6 | 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
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