PDB-code
| Kinase structure | |
| Kinase: | JAK2 |
| Family: | JakA |
| Group: | TK |
| Species: | HUMAN |
| PDB: | 4E4M |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2012-05-30 |
| PubMed: | 22591402 |
| Chain: | E |
| Orthosteric ligand: | 0NH |
 | |
| More entries for 4E4M | |||
| 4E4M | Chain: | A | |
| 4E4M | Chain: | B | |
| 4E4M | Chain: | D | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 48° (14.5Å) |
| G-rich loop rotation: | 75° |
| Quality Score: | 8 |
| Resolution: | 2.25 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I1 I2 I4 | Ligand No No No | Protein Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | QQLGKGNFGSVEMVAVKKLDFEREIEILKSLQDNIVKYKGVKLIMEYLPYGSLRDYLQKYLGTKRYIHRDLATRNILVIGDFGLT |
| Sequence structure: | QQLGKGNFGSVEMVAVKKLDFEREIEILKSLQDNIVKYKGVKLIMEYLPYGSLRDYLQKYLGTKRYIHRDLATRNILVIGDFGLT |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2152409 |
| Bioaffinities: | 4 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Tyrosine-protein kinase JAK1 | 6.7 | 6.7 | 6.7 | pEC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK1 | 8.8 | 8.8 | 8.8 | pKi | 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 Q 853 | 2 Q 854 | 3 L 855 | 4 G 856 | 5 K 857 | 6 G 858 | 7 N 859 | 8 F 860 | 9 G 861 | 10 S 862 | 11 V 863 | 12 E 864 | 13 M 865 | 14 V 879 | 15 A 880 | 16 V 881 | 17 K 882 | 18 K 883 | 19 L 884 | 20 D 894 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 895 | 22 E 896 | 23 R 897 | 24 E 898 | 25 I 899 | 26 E 900 | 27 I 901 | 28 L 902 | 29 K 903 | 30 S 904 | 31 L 905 | 32 Q 906 | 33 D 908 | 34 N 909 | 35 I 910 | 36 V 911 | 37 K 912 | 38 Y 913 | 39 K 914 | 40 G 915 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 916 | 42 K 926 | 43 L 927 | 44 I 928 | 45 M 929 | 46 E 930 | 47 Y 931 | 48 L 932 | 49 P 933 | 50 Y 934 | 51 G 935 | 52 S 936 | 53 L 937 | 54 R 938 | 55 D 939 | 56 Y 940 | 57 L 941 | 58 Q 942 | 59 K 943 | 60 Y 966 |
| • | • | •• | •• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 967 | 62 G 968 | 63 T 969 | 64 K 970 | 65 R 971 | 66 Y 972 | 67 I 973 | 68 H 974 | 69 R 975 | 70 D 976 | 71 L 977 | 72 A 978 | 73 T 979 | 74 R 980 | 75 N 981 | 76 I 982 | 77 L 983 | 78 V 984 | 79 I 992 | 80 G 993 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 994 | 82 F 995 | 83 G 996 | 84 L 997 | 85 T 998 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
