PDB-code
| Kinase structure | |
| Kinase: | ANTXR1 (DNAPK) |
| Family: | PIKK |
| Group: | Atypical |
| Species: | HUMAN |
| PDB: | 7OTV |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2022-01-12 |
| PubMed: | 34987222 |
| Chain: | A |
| Orthosteric ligand: | KWT |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 76.7° (20.6Å) |
| G-rich loop rotation: | 69.6° |
| Quality Score: | 6.8 |
| Resolution: | 3.24 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | FP-II BP-I-A BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | MASLRRPKRIIIRFLVKGGDLRQDQRVEQLFQLQLRTYSVVLGLIEWLEKDLLLNTMSQSHWI--LGIGDRHLNNFMVGIDFGHA |
| Sequence structure: | MASLRRPKRIIIRFLVKGGDLRQDQRVEQLFQLQLRTYSVVLGLIEWLEKDLLLNTMSQSHWI__LGIGDRHLNNFMVGIDFGHA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL428496 |
| Bioaffinities: | 14 records for 6 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | DNA-dependent protein kinase | 6.9 | 6.9 | 6.9 | pKi | 2 |
| Gallus gallus | Myosin light chain kinase, smooth muscle | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 5.7 | 5.3 | 6.8 | pIC50 | 3 |
| Homo sapiens | Serine/threonine-protein kinase mTOR | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase mTOR | 5 | 5 | 5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | 7.6 | 5.9 | 8.2 | pIC50 | 3 |
| Homo sapiens | Serine/threonine-protein kinase PLK3 | 7.3 | 6.7 | 7.3 | pIC50 | 3 |
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 M 3729 | 2 A 3730 | 3 S 3731 | 4 L 3732 | 5 R 3733 | 6 R 3734 | 7 P 3735 | 8 K 3736 | 9 R 3737 | 10 I 3738 | 11 I 3739 | 12 I 3740 | 13 R 3741 | 14 F 3750 | 15 L 3751 | 16 V 3752 | 17 K 3753 | 18 G 3754 | 19 G 3755 | 20 D 3757 |
| • | • | •• | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 3758 | 22 R 3759 | 23 Q 3760 | 24 D 3761 | 25 Q 3762 | 26 R 3763 | 27 V 3764 | 28 E 3765 | 29 Q 3766 | 30 L 3767 | 31 F 3768 | 32 Q 3769 | 33 L 3786 | 34 Q 3787 | 35 L 3788 | 36 R 3789 | 37 T 3790 | 38 Y 3791 | 39 S 3792 | 40 V 3793 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 3794 | 42 L 3800 | 43 G 3801 | 44 L 3802 | 45 I 3803 | 46 E 3804 | 47 W 3805 | 48 L 3806 | 49 E 3807 | 50 K 3813 | 51 D 3814 | 52 L 3815 | 53 L 3816 | 54 L 3817 | 55 N 3818 | 56 T 3819 | 57 M 3820 | 58 S 3821 | 59 Q 3822 | 60 S 3914 |
| • | • | • | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 H 3915 | 62 W 3916 | 63 I 3917 | 64 _ _ | 65 _ _ | 66 L 3918 | 67 G 3919 | 68 I 3920 | 69 G 3921 | 70 D 3922 | 71 R 3923 | 72 H 3924 | 73 L 3925 | 74 N 3926 | 75 N 3927 | 76 F 3928 | 77 M 3929 | 78 V 3930 | 79 G 3939 | 80 I 3940 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 3941 | 82 F 3942 | 83 G 3943 | 84 H 3944 | 85 A 3945 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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