PDB-code
| Kinase structure | |
| Kinase: | BUB1 |
| Family: | BUB |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1949 |
| PDB: | 4QPM |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-10-22 |
| PubMed: | 25308863 |
| Chain: | A |
| Orthosteric ligand: | ADP |
 | |
| More entries for 4QPM | |||
| 4QPM | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 46.3° (13.9Å) |
| G-rich loop rotation: | 58.9° |
| Quality Score: | 7.6 |
| Resolution: | 2.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I1 I5 I11 | Ligand Yes No Yes | Protein Yes Yes No |
| Pocket alignment | |
| Uniprot sequence: | HLLGEGAFAQVYEFVLKVQIGTQLMERLKPSMHMFMKFYSAVLVGELYSYGTLLNAINLQVHDCEIIHGDIKPDNFILLIDLGQS |
| Sequence structure: | HLLGEGAFAQVYEFVLKVQIGTQLMERLKPSMHMFMKFYSAVLVGELYSYGTLLNAINLQVHDCEIIHGDIKPDNFILLIDLGQS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL14830 |
| Bioaffinities: | 2 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 4.2 | 4.2 | 5.4 | pKd | 2 |
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 H 791 | 2 L 792 | 3 L 793 | 4 G 794 | 5 E 795 | 6 G 796 | 7 A 797 | 8 F 798 | 9 A 799 | 10 Q 800 | 11 V 801 | 12 Y 802 | 13 E 803 | 14 F 818 | 15 V 819 | 16 L 820 | 17 K 821 | 18 V 822 | 19 Q 823 | 20 I 833 |
| • | • | • | • | • | • | • | • | • | •• | ||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 G 834 | 22 T 835 | 23 Q 836 | 24 L 837 | 25 M 838 | 26 E 839 | 27 R 840 | 28 L 841 | 29 K 842 | 30 P 843 | 31 S 844 | 32 M 845 | 33 H 847 | 34 M 848 | 35 F 849 | 36 M 850 | 37 K 851 | 38 F 852 | 39 Y 853 | 40 S 854 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 855 | 42 V 863 | 43 L 864 | 44 V 865 | 45 G 866 | 46 E 867 | 47 L 868 | 48 Y 869 | 49 S 870 | 50 Y 871 | 51 G 872 | 52 T 873 | 53 L 874 | 54 L 875 | 55 N 876 | 56 A 877 | 57 I 878 | 58 N 879 | 59 L 880 | 60 Q 907 |
| • | • | •• | • | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 V 908 | 62 H 909 | 63 D 910 | 64 C 911 | 65 E 912 | 66 I 913 | 67 I 914 | 68 H 915 | 69 G 916 | 70 D 917 | 71 I 918 | 72 K 919 | 73 P 920 | 74 D 921 | 75 N 922 | 76 F 923 | 77 I 924 | 78 L 925 | 79 L 944 | 80 I 945 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 946 | 82 L 947 | 83 G 948 | 84 Q 949 | 85 S 950 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
