PDB-code
| More entries for 1M17 | |||||
| 1M17 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 61° (18.9Å) |
| G-rich loop rotation: | 35.8° |
| Quality Score: | 8 |
| Resolution: | 2.6 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B | Cluster I6 | Ligand Yes | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | KVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA |
| Sequence structure: | KVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL553 |
| Bioaffinities: | 397 records for 101 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Adaptor-associated kinase | 5.9 | 5.4 | 5.9 | pKd | 3 |
| Homo sapiens | ALK tyrosine kinase receptor | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | ALK tyrosine kinase receptor | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | BMP-2-inducible protein kinase | 5.9 | 5.8 | 5.9 | pKd | 3 |
| Homo sapiens | CaM kinase II delta | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Casein kinase I delta | 5.5 | 5.5 | 5.5 | pKd | 2 |
| Homo sapiens | Casein kinase I epsilon | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | Chaperone activity of bc1 complex-like, mitochondrial | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Citron Rho-interacting kinase | 6.2 | 6.2 | 6.2 | pKd | 2 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 5.4 | 5.4 | 5.7 | pKd | 2 |
| Homo sapiens | c-Jun N-terminal kinase 3 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 5 | 7 | 7 | 7 | pKd | 1 |
| Homo sapiens | Dual specificity protein kinase TTK | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 3 | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Ephrin type-A receptor 5 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 6 | 6 | 6 | 6.4 | pKd | 4 |
| Homo sapiens | Ephrin type-A receptor 7 | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | Ephrin type-A receptor 8 | 6 | 6 | 6 | pKd | 2 |
| Homo sapiens | Ephrin type-B receptor 1 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Ephrin type-B receptor 4 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 7.5 | 5 | 9.7 | pIC50 | 80 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 9.1 | 6.7 | 9.5 | pKd | 24 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 10 | 7.4 | 10 | pKi | 4 |
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 6.1 | 6.1 | 6.1 | pKd | 2 |
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 4 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Fibroblast growth factor receptor 2 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Focal adhesion kinase 1 | 5.1 | 5.1 | 5.1 | pIC50 | 1 |
| Homo sapiens | G protein-coupled receptor kinase 4 | 5.1 | 5.1 | 5.1 | pKd | 1 |
| Homo sapiens | Hepatocyte growth factor receptor | 5.4 | 5.4 | 6 | pKd | 4 |
| Homo sapiens | Hepatocyte growth factor receptor | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 4 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 4 | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Interferon-induced, double-stranded RNA-activated protein kinase | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 5.3 | 5.3 | 5.5 | pKd | 2 |
| Homo sapiens | Leukocyte tyrosine kinase receptor | 6.1 | 6.1 | 6.1 | pKd | 2 |
| Homo sapiens | Leukocyte tyrosine kinase receptor | 5.7 | 5.7 | 5.7 | pKi | 1 |
| Homo sapiens | MAP kinase-interacting serine/threonine-protein kinase MNK1 | 6.2 | 6.2 | 6.2 | pKd | 2 |
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 5.8 | 5.8 | 6 | pKd | 2 |
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | Misshapen-like kinase 1 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Misshapen-like kinase 1 | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase 4 | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 3 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | myosin light chain kinase 2 | 6 | 6 | 6 | pKd | 2 |
| Homo sapiens | Myotonin-protein kinase | 5.5 | 5.5 | 5.5 | pKd | 2 |
| Homo sapiens | Non-receptor tyrosine-protein kinase TNK1 | 6.2 | 6.2 | 6.2 | pKd | 2 |
| Homo sapiens | Platelet-derived growth factor receptor alpha | 5.8 | 5.8 | 5.8 | pKd | 2 |
| Homo sapiens | Platelet-derived growth factor receptor beta | 4.9 | 4.1 | 5.6 | pIC50 | 7 |
| Homo sapiens | Platelet-derived growth factor receptor beta | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | Protein kinase N2 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Proto-oncogene tyrosine-protein kinase MER | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Receptor-interacting serine/threonine-protein kinase 4 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 6.5 | 4.7 | 7 | pIC50 | 28 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 5.3 | 5.3 | 5.5 | pKd | 2 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 6.6 | 6.6 | 6.6 | pKd | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | Receptor tyrosine-protein kinase erbB-3 | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Receptor tyrosine-protein kinase erbB-3 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 4 | 5.2 | 5.2 | 5.2 | pKd | 4 |
| Homo sapiens | Serine/threonine-protein kinase 10 | 7.1 | 7.1 | 7.7 | pKd | 4 |
| Homo sapiens | Serine/threonine-protein kinase 17A | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 17B | 5 | 5 | 5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 7.6 | 7 | 7.6 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 7.3 | 7.3 | 7.3 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase 36 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 5.7 | 5.4 | 5.7 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-C | 6.2 | 6.2 | 6.2 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase B-raf | 7.2 | 7.2 | 7.2 | pIC50 | 1 |
| Mus musculus | Serine/threonine-protein kinase B-raf | 7.2 | 7.2 | 7.2 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase D2 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase GAK | 8.5 | 7.4 | 8.5 | pKd | 6 |
| Homo sapiens | Serine/threonine-protein kinase MRCK gamma | 5.5 | 5.5 | 5.5 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase PLK4 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 6.2 | 6.2 | 6.4 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase SBK1 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase SIK2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase SRPK3 | 5.1 | 5.1 | 5.1 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TBK1 | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 6.2 | 6.2 | 6.2 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase ULK3 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | SPS1/STE20-related protein kinase YSK4 | 7.6 | 7.6 | 7.6 | pKd | 1 |
| Homo sapiens | Stem cell growth factor receptor | 5.8 | 5.5 | 5.9 | pKd | 9 |
| Homo sapiens | TRAF2- and NCK-interacting kinase | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL | 5.7 | 5.7 | 5.7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL | 6.6 | 5.1 | 7.2 | pKd | 30 |
| Homo sapiens | Tyrosine-protein kinase ABL | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL2 | 6.7 | 6.5 | 6.7 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase BLK | 6.7 | 6.7 | 6.7 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase BLK | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase CSK | 5 | 5 | 5 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase FGR | 6 | 6 | 6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase FRK | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase FRK | 6.5 | 6.5 | 6.5 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase HCK | 5.8 | 5.8 | 5.8 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 5.4 | 5.4 | 5.4 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 6 | 6 | 6.2 | pKd | 4 |
| Homo sapiens | Tyrosine-protein kinase LCK | 6.3 | 6.3 | 6.6 | pKd | 4 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 6.3 | 6.3 | 6.3 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 6.8 | 6.8 | 6.8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 6.3 | 5.9 | 6.9 | pKd | 10 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 5.9 | 5.9 | 6.5 | pKd | 4 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor Tie-1 | 6.1 | 6.1 | 6.1 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase receptor TYRO3 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase receptor UFO | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Gallus gallus | Tyrosine-protein kinase SRC | 4.8 | 4.8 | 6 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase SRC | 6.2 | 5.7 | 6.2 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase SYK | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase TXK | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase TYK2 | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase YES | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Mus musculus | ULK3 kinase | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Uncharacterized aarF domain-containing protein kinase 4 | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.9 | 6.1 | 7.3 | pIC50 | 5 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 6.1 | 6.1 | 6.1 | 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 K 692 | 2 V 693 | 3 L 694 | 4 G 695 | 5 S 696 | 6 G 697 | 7 A 698 | 8 F 699 | 9 G 700 | 10 T 701 | 11 V 702 | 12 Y 703 | 13 K 704 | 14 V 718 | 15 A 719 | 16 I 720 | 17 K 721 | 18 E 722 | 19 L 723 | 20 E 734 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 735 | 22 L 736 | 23 D 737 | 24 E 738 | 25 A 739 | 26 Y 740 | 27 V 741 | 28 M 742 | 29 A 743 | 30 S 744 | 31 V 745 | 32 D 746 | 33 P 748 | 34 H 749 | 35 V 750 | 36 C 751 | 37 R 752 | 38 L 753 | 39 L 754 | 40 G 755 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 756 | 42 Q 763 | 43 L 764 | 44 I 765 | 45 T 766 | 46 Q 767 | 47 L 768 | 48 M 769 | 49 P 770 | 50 F 771 | 51 G 772 | 52 C 773 | 53 L 774 | 54 L 775 | 55 D 776 | 56 Y 777 | 57 V 778 | 58 R 779 | 59 E 780 | 60 Y 803 |
| • | • | • | • | •• | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 804 | 62 E 805 | 63 D 806 | 64 R 807 | 65 R 808 | 66 L 809 | 67 V 810 | 68 H 811 | 69 R 812 | 70 D 813 | 71 L 814 | 72 A 815 | 73 A 816 | 74 R 817 | 75 N 818 | 76 V 819 | 77 L 820 | 78 V 821 | 79 I 829 | 80 T 830 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 831 | 82 F 832 | 83 G 833 | 84 L 834 | 85 A 835 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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