PDB-code
| Kinase structure | |
| Kinase: | PIK3CA (p110a) |
| Family: | PIK |
| Group: | Atypical |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2153 |
| PDB: | 4WAF |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-12-31 |
| PubMed: | 25589927 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 3K6 |
 | |
| More entries for 4WAF | |||||
| 4WAF | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 64.3° (19Å) |
| G-rich loop rotation: | 73.7° |
| Quality Score: | 8.4 |
| Resolution: | 2.39 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 16 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | BP-I-A BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | CRIMSSAKRPLWLIIFKNGDLRQDMLTLQIIRLRMLPYGCLVGLIEVVRSHTIMQIQCKATFI--LGIGDRHNSNIMVHIDFGHF |
| Sequence structure: | CRIMSSAKRPLWLIMFKNGDLRQDMLTLQIIRLRMLPYGCLVGLIEVVRSHTIMQIQCKATFI__LGIGDRHNSNIMVHIDFGHF |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3355071 |
| Bioaffinities: | 2 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine-protein kinase ATR | 9.3 | 9.3 | 9.3 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6.9 | 6.9 | 6.9 | 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 C 769 | 2 R 770 | 3 I 771 | 4 M 772 | 5 S 773 | 6 S 774 | 7 A 775 | 8 K 776 | 9 R 777 | 10 P 778 | 11 L 779 | 12 W 780 | 13 L 781 | 14 I 799 | 15 M 800 | 16 F 801 | 17 K 802 | 18 N 803 | 19 G 804 | 20 D 806 |
| • | •• | • | •• | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 807 | 22 R 808 | 23 Q 809 | 24 D 810 | 25 M 811 | 26 L 812 | 27 T 813 | 28 L 814 | 29 Q 815 | 30 I 816 | 31 I 817 | 32 R 818 | 33 L 831 | 34 R 832 | 35 M 833 | 36 L 834 | 37 P 835 | 38 Y 836 | 39 G 837 | 40 C 838 |
| • | •• | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 L 839 | 42 V 845 | 43 G 846 | 44 L 847 | 45 I 848 | 46 E 849 | 47 V 850 | 48 V 851 | 49 R 852 | 50 S 854 | 51 H 855 | 52 T 856 | 53 I 857 | 54 M 858 | 55 Q 859 | 56 I 860 | 57 Q 861 | 58 C 862 | 59 K 863 | 60 A 907 |
| • | • | • | •• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 T 908 | 62 F 909 | 63 I 910 | 64 _ _ | 65 _ _ | 66 L 911 | 67 G 912 | 68 I 913 | 69 G 914 | 70 D 915 | 71 R 916 | 72 H 917 | 73 N 918 | 74 S 919 | 75 N 920 | 76 I 921 | 77 M 922 | 78 V 923 | 79 H 931 | 80 I 932 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 933 | 82 F 934 | 83 G 935 | 84 H 936 | 85 F 937 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
