PDB-code
| Kinase structure | |
| Kinase: | PKN1 |
| Family: | PKN |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1520 |
| PDB: | 4OTI |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-08-27 |
| PubMed: | 25111382 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | MI1 |
 | |
| More entries for 4OTI | |||||
| 4OTI | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 55.6° (16.5Å) |
| G-rich loop rotation: | 76.3° |
| Quality Score: | 7.6 |
| Resolution: | 1.93 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I1 I4 | Ligand No No | Protein Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | AVLGRGHFGKVLLFAIKALSLMCEKRILAAVTPFLVNLFGCCFVMEYSAGGDLMLHIHSFLHEHKIVYRDLKLDNLLLIADFGLC |
| Sequence structure: | AVLGRGHFGKVLLFAIKALSLMCEKRILAAVTPFLVNLFGCCFVMEYSAGGDLMLHIHSFLHEHKIVYRDLKLDNLLLIADFGL_ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL221959 |
| Bioaffinities: | 382 records for 35 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | BMP-2-inducible protein kinase | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | CaM kinase I alpha | 5.3 | 5.3 | 5.9 | pKd | 3 |
| Homo sapiens | CaM kinase I delta | 5.8 | 5.8 | 5.8 | pKd | 1 |
| Homo sapiens | CaM kinase II alpha | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | CaM kinase II delta | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | G protein-coupled receptor kinase 7 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 5.9 | 5.9 | 6.3 | pKd | 2 |
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 5.8 | 5.8 | 5.8 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 2 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Myotonin-protein kinase | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Non-receptor tyrosine-protein kinase TNK1 | 6.2 | 6.2 | 6.9 | pKd | 3 |
| Homo sapiens | NUAK family SNF1-like kinase 2 | 6.4 | 6.4 | 6.6 | pKd | 3 |
| Homo sapiens | Protein kinase C delta | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Protein kinase N1 | 6.7 | 6.7 | 6.8 | pKd | 3 |
| Homo sapiens | Protein kinase N2 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 5.5 | 5.5 | 5.5 | pIC50 | 2 |
| Homo sapiens | Rho-associated protein kinase 2 | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 1 | 5.9 | 5.9 | 5.9 | pKd | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 2 | 5.9 | 5.9 | 6.2 | pKd | 6 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 6 | 5.9 | 5.9 | 6.3 | pKd | 6 |
| Homo sapiens | Serine/threonine-protein kinase DCLK1 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase DCLK3 | 8.4 | 7.9 | 8.4 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase MST2 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Mycobacterium tuberculosis | Serine/threonine-protein kinase pknB | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase ULK3 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL | 5.4 | 5.2 | 5.7 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase FYN | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK1 | 7.3 | 7.3 | 7.4 | pEC50 | 10 |
| Homo sapiens | Tyrosine-protein kinase JAK1 | 8.5 | 6.9 | 9.3 | pIC50 | 58 |
| Homo sapiens | Tyrosine-protein kinase JAK1 | 8.8 | 8.8 | 8.8 | pKd | 4 |
| Homo sapiens | Tyrosine-protein kinase JAK1 | 9.2 | 9.2 | 9.2 | pKi | 8 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 7 | 6.7 | 7 | pEC50 | 8 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 7.9 | 5.3 | 9.2 | pIC50 | 88 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 8.3 | 8.3 | 9.2 | pKd | 8 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 9.2 | 9 | 9.2 | pKi | 8 |
| Mus musculus | Tyrosine-protein kinase JAK2 | 5.7 | 5.7 | 5.7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 8.7 | 5.9 | 9.6 | pIC50 | 62 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 8.7 | 8.7 | 9.8 | pKd | 8 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 9.4 | 9 | 9.6 | pKi | 10 |
| Mus musculus | Tyrosine-protein kinase JAK3 | 6.8 | 6.8 | 7.3 | pIC50 | 4 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.4 | 5.4 | 5.4 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.8 | 5.8 | 6.3 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase TYK2 | 6.2 | 6.2 | 6.2 | pEC50 | 4 |
| Homo sapiens | Tyrosine-protein kinase TYK2 | 7.5 | 5.9 | 8.4 | pIC50 | 26 |
| Homo sapiens | Tyrosine-protein kinase TYK2 | 6.2 | 6.2 | 8.3 | pKd | 8 |
| Homo sapiens | Tyrosine-protein kinase TYK2 | 8.1 | 8.1 | 8.4 | pKi | 8 |
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 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 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
