4OTG - chain A (model A) | Protein kinase N1
Structure information
| PDB: | 4OTG |
| PubMed: | 25111382 |
| Release date: | 2014-08-27 |
| Resolution: | 2.6 Å |
| Kinase: | PKN1 |
| Family: | PKN |
| Group: | AGC |
| Species: | HUMAN |
| Quality Score: | 8 |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| DFG conformation: | in |
| αC-helix conformation: | in |
| Salt bridge KIII.17 and EαC.24: | Yes (3.1Å) |
| ASP rotation (xDFG.81) : | 9° |
| PHE rotation (xDFG.82) : | 9° |
| Activation loop position: | -4.3Å |
| αC-helix position: | 18.5Å |
| G-rich loop angle: | 54.8° |
| G-rich loop distance: | 16.8Å |
| G-rich loop rotation: | 61.3° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
| Uniprot | AVLGRGHFGKVLLFAIKALSLMCEKRILAAVTPFLVNLFGCCFVMEYSAGGDLMLHIHSFLHEHKIVYRDLKLDNLLLIADFGLC |
| Structure: | AVLGRGHFGKVLLFAIKALSLMCEKRILAAVTPFLVNLFGCCFVMEYSAGGDLMLHIHSFLHEHKIVYRDLKLDNLLLIADFGLC |
Modified residues
Residue 780 (not in pocket)
Phosphorylated threonine
Residue 922 (not in pocket)
Phosphorylated serine
Orthosteric ligand
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
- En/disable resizing interacting res.
This ligand targets the following (sub)pockets:
| Main pockets | |
|---|---|
| Front | |
| Gate | |
| Back | |
| Subpockets | |
|---|---|
| FP-I | |
| FP-II | |
| BP-I-A | |
| BP-I-B | |
| BP-II-in | |
| BP-II-A-in | |
| BP-II-B-in | |
| BP-II-out | |
| BP-II-B | |
| BP-III | |
| BP-IV | |
| BP-V | |
Kinase-ligand interactions
■ 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 A 625 | 2 V 626 | 3 L 627 | 4 G 628 | 5 R 629 | 6 G 630 | 7 H 631 | 8 F 632 | 9 G 633 | 10 K 634 | 11 V 635 | 12 L 636 | 13 L 637 | 14 F 647 | 15 A 648 | 16 I 649 | 17 K 650 | 18 A 651 | 19 L 652 | 20 S 665 |
| ■ | ■ | ■ | ■♦ | ■ | ■ | ■ | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 666 | 22 M 667 | 23 C 668 | 24 E 669 | 25 K 670 | 26 R 671 | 27 I 672 | 28 L 673 | 29 A 674 | 30 A 675 | 31 V 676 | 32 T 677 | 33 P 682 | 34 F 683 | 35 L 684 | 36 V 685 | 37 N 686 | 38 L 687 | 39 F 688 | 40 G 689 |
| ■ | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C 690 | 42 C 698 | 43 F 699 | 44 V 700 | 45 M 701 | 46 E 702 | 47 Y 703 | 48 S 704 | 49 A 705 | 50 G 706 | 51 G 707 | 52 D 708 | 53 L 709 | 54 M 710 | 55 L 711 | 56 H 712 | 57 I 713 | 58 H 714 | 59 S 715 | 60 F 736 |
| ■ | ■♦ | ■▲ | ■ | ■ | ■ | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 737 | 62 H 738 | 63 E 739 | 64 H 740 | 65 K 741 | 66 I 742 | 67 V 743 | 68 Y 744 | 69 R 745 | 70 D 746 | 71 L 747 | 72 K 748 | 73 L 749 | 74 D 750 | 75 N 751 | 76 L 752 | 77 L 753 | 78 L 754 | 79 I 762 | 80 A 763 |
| ■ | ■ | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 764 | 82 F 765 | 83 G 766 | 84 L 767 | 85 C 768 | |||||||||||||||
| ■ | |||||||||||||||||||
Binding affinities
Ligand not found in ChEMBL.