PDB-code
| Kinase structure | |
| Kinase: | ATM |
| Family: | PIKK |
| Group: | Atypical |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1934 |
| PDB: | 7NI5 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2021-09-01 |
| PubMed: | 34556870 |
| Chain: | A |
| Orthosteric ligand: | UF8 |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 72.9° (20.6Å) |
| G-rich loop rotation: | 84° |
| Quality Score: | 7.2 |
| Resolution: | 2.78 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | BP-I-A | |||
| Pocket alignment | |
| Uniprot sequence: | LAGGVNLPKIIDCQLVKGRDLRQDAVMQQVFQLTICTYKVVSGVLEWCTTVPIGEFLVNVGYI--LGLGDRHVQNILIHIDLGVA |
| Sequence structure: | LAGGVNLPKIIDCQLVKGRDLRQDAVMQQVFQLTICTYKVVSGVLEWCTTVPIGEFLVNVGYI__LGLGDRHVQNILIHIDLGVA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL222102 |
| Bioaffinities: | 10 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | DNA-dependent protein kinase | 5.6 | 5.6 | 5.8 | pIC50 | 2 |
| Homo sapiens | Serine-protein kinase ATM | 7.9 | 6.5 | 7.9 | pIC50 | 6 |
| Homo sapiens | Serine-protein kinase ATM | 8.7 | 8.7 | 8.7 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase mTOR | 5 | 5 | 5 | pIC50 | 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 L 2692 | 2 A 2693 | 3 G 2694 | 4 G 2695 | 5 V 2696 | 6 N 2697 | 7 L 2698 | 8 P 2699 | 9 K 2700 | 10 I 2701 | 11 I 2702 | 12 D 2703 | 13 C 2704 | 14 Q 2714 | 15 L 2715 | 16 V 2716 | 17 K 2717 | 18 G 2718 | 19 R 2719 | 20 D 2721 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 2722 | 22 R 2723 | 23 Q 2724 | 24 D 2725 | 25 A 2726 | 26 V 2727 | 27 M 2728 | 28 Q 2729 | 29 Q 2730 | 30 V 2731 | 31 F 2732 | 32 Q 2733 | 33 L 2750 | 34 T 2751 | 35 I 2752 | 36 C 2753 | 37 T 2754 | 38 Y 2755 | 39 K 2756 | 40 V 2757 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 2758 | 42 S 2764 | 43 G 2765 | 44 V 2766 | 45 L 2767 | 46 E 2768 | 47 W 2769 | 48 C 2770 | 49 T 2771 | 50 T 2773 | 51 V 2774 | 52 P 2775 | 53 I 2776 | 54 G 2777 | 55 E 2778 | 56 F 2779 | 57 L 2780 | 58 V 2781 | 59 N 2782 | 60 V 2862 |
| • | •• | •• | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 G 2863 | 62 Y 2864 | 63 I 2865 | 64 _ _ | 65 _ _ | 66 L 2866 | 67 G 2867 | 68 L 2868 | 69 G 2869 | 70 D 2870 | 71 R 2871 | 72 H 2872 | 73 V 2873 | 74 Q 2874 | 75 N 2875 | 76 I 2876 | 77 L 2877 | 78 I 2878 | 79 H 2887 | 80 I 2888 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 2889 | 82 L 2890 | 83 G 2891 | 84 V 2892 | 85 A 2893 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
