PDB-code
| Kinase structure | |
| Kinase: | EIF2AK3 (PEK) |
| Family: | PEK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2017 |
| PDB: | 4G31 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2012-08-08 |
| PubMed: | 22827572 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | 0WH |
 | |
| More entries for 4G31 | |||||
| 4G31 | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 7.6 |
| Resolution: | 2.28 Å |
| Missing Residues: | 3 |
| Missing Atoms: | 12 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-B BP-II-in BP-II-B-in | Cluster I7 I10 | Ligand Yes No | Protein Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | QCLGRGGFGVVFEYAIKRIKVMREVKALAKLEPGIVRYFNAYIQMQLCRKENLKDWMNGFLHSKGLMHRDLKPSNIFFVGDFGLV |
| Sequence structure: | QCLGRGG__VVFEYAIKRIKVMREVKALAKLEPGIVRYFNAYIQMQLCRKENLKDWMNGFLHSKGLMHRDLKPSNIFFVGDFGL_ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2171124 |
| Bioaffinities: | 24 records for 23 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Discoidin domain-containing receptor 2 | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 1 | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 3 | 9.4 | 9.4 | 9.4 | pIC50 | 2 |
| Homo sapiens | Inhibitor of nuclear factor kappa B kinase epsilon subunit | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Interferon-induced, double-stranded RNA-activated protein kinase | 6.2 | 6.2 | 6.2 | pIC50 | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 10 | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 11 | 5.9 | 5.9 | 5.9 | pIC50 | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 9 | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | myosin light chain kinase 2 | 6.2 | 6.2 | 6.2 | pIC50 | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 5.5 | 5.5 | 5.5 | pIC50 | 1 |
| Homo sapiens | NT-3 growth factor receptor | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Proto-oncogene tyrosine-protein kinase MER | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Nek4 | 5.9 | 5.9 | 5.9 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase WNK2 | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
| Homo sapiens | Stem cell growth factor receptor | 6.8 | 6.8 | 6.8 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase BRK | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.9 | 5.9 | 5.9 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 5.9 | 5.9 | 5.9 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor UFO | 5.6 | 5.6 | 5.6 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase YES | 5.5 | 5.5 | 5.5 | 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 596 | 2 C 597 | 3 L 598 | 4 G 599 | 5 R 600 | 6 G 601 | 7 G 604 | 8 _ _ | 9 _ _ | 10 V 605 | 11 V 606 | 12 F 607 | 13 E 608 | 14 Y 618 | 15 A 619 | 16 I 620 | 17 K 621 | 18 R 622 | 19 I 623 | 20 K 634 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 635 | 22 M 636 | 23 R 637 | 24 E 638 | 25 V 639 | 26 K 640 | 27 A 641 | 28 L 642 | 29 A 643 | 30 K 644 | 31 L 645 | 32 E 646 | 33 P 648 | 34 G 649 | 35 I 650 | 36 V 651 | 37 R 652 | 38 Y 653 | 39 F 654 | 40 N 655 |
| • | • | • | • | • | •• | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 656 | 42 Y 884 | 43 I 885 | 44 Q 886 | 45 M 887 | 46 Q 888 | 47 L 889 | 48 C 890 | 49 R 891 | 50 K 892 | 51 E 893 | 52 N 894 | 53 L 895 | 54 K 896 | 55 D 897 | 56 W 898 | 57 M 899 | 58 N 900 | 59 G 901 | 60 F 926 |
| • | • | • | • | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 927 | 62 H 928 | 63 S 929 | 64 K 930 | 65 G 931 | 66 L 932 | 67 M 933 | 68 H 934 | 69 R 935 | 70 D 936 | 71 L 937 | 72 K 938 | 73 P 939 | 74 S 940 | 75 N 941 | 76 I 942 | 77 F 943 | 78 F 944 | 79 V 952 | 80 G 953 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 954 | 82 F 955 | 83 G 956 | 84 L 957 | 85 _ _ | |||||||||||||||
| • | • | • | |||||||||||||||||
Interaction pattern search
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