PDB-code
| Kinase structure | |
| Kinase: | EIF2AK3 (PEK) |
| Family: | PEK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2017 |
| PDB: | 4X7N |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2015-01-28 |
| PubMed: | 25587754 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 3Z5 |
 | |
| More entries for 4X7N | |||||
| 4X7N | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 53.9° (16.4Å) |
| G-rich loop rotation: | 51.2° |
| Quality Score: | 7.2 |
| Resolution: | 2.35 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B BP-II-out BP-V | Cluster O2 | Ligand No | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | QCLGRGGFGVVFEYAIKRIKVMREVKALAKLEPGIVRYFNAYIQMQLCRKENLKDWMNGFLHSKGLMHRDLKPSNIFFVGDFGLV |
| Sequence structure: | QCLGRGGFGVVFEYAIKRIKVMREVKALAKLEPGIVRYFNAYIQMQLCRKENLKDWMNGFLHSKGLMHRNLKPSNIFFVGDFGLV |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3407862 |
| Bioaffinities: | 5 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 3 | 6.4 | 6.4 | 6.4 | pEC50 | 1 |
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 3 | 7.1 | 6.1 | 8.2 | pIC50 | 3 |
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 4 | 5.1 | 5.1 | 5.1 | 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 Q 597 | 2 C 598 | 3 L 599 | 4 G 600 | 5 R 601 | 6 G 602 | 7 G 603 | 8 F 604 | 9 G 605 | 10 V 606 | 11 V 607 | 12 F 608 | 13 E 609 | 14 Y 619 | 15 A 620 | 16 I 621 | 17 K 622 | 18 R 623 | 19 I 624 | 20 K 635 |
| • | • | • | • | •• | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 636 | 22 M 637 | 23 R 638 | 24 E 639 | 25 V 640 | 26 K 641 | 27 A 642 | 28 L 643 | 29 A 644 | 30 K 645 | 31 L 646 | 32 E 647 | 33 P 649 | 34 G 650 | 35 I 651 | 36 V 652 | 37 R 653 | 38 Y 654 | 39 F 655 | 40 N 656 |
| • | • | • | • | • | • | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 657 | 42 Y 885 | 43 I 886 | 44 Q 887 | 45 M 888 | 46 Q 889 | 47 L 890 | 48 C 891 | 49 R 892 | 50 K 893 | 51 E 894 | 52 N 895 | 53 L 896 | 54 K 897 | 55 D 898 | 56 W 899 | 57 M 900 | 58 N 901 | 59 G 902 | 60 F 927 |
| • | • | • | • | •• | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 928 | 62 H 929 | 63 S 930 | 64 K 931 | 65 G 932 | 66 L 933 | 67 M 934 | 68 H 935 | 69 R 936 | 70 N 937 | 71 L 938 | 72 K 939 | 73 P 940 | 74 S 941 | 75 N 942 | 76 I 943 | 77 F 944 | 78 F 945 | 79 V 953 | 80 G 954 |
| •• | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 955 | 82 F 956 | 83 G 957 | 84 L 958 | 85 V 959 | |||||||||||||||
| •• | •• | • | |||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
