PDB-code
| Kinase structure | |
| Kinase: | STK4 (MST1) |
| Family: | STE20 |
| Group: | STE |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2225 |
| PDB: | 6YAT |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2020-04-29 |
| PubMed: | 34807584 |
| Chain: | A |
| Orthosteric ligand: | OJ5 |
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| More entries for 6YAT | |||
| 6YAT | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.9° (15.7Å) |
| G-rich loop rotation: | 87.6° |
| Quality Score: | 8 |
| Resolution: | 2.58 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I7 | Ligand Yes | Protein No | |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | 3FX | ||||||||||||||||||
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| Pocket alignment | |
| Uniprot sequence: | EKLGEGSYGSVYKVAIKQVEIIKEISIMQQCDPHVVKYYGSWIVMEYCGAGSVSDIIRLYLHFMRKIHRDIKAGNILLLADFGVA |
| Sequence structure: | EKLGEGSYGSVYKVAIKQVEIIKEISIMQQCDPHVVKYYGSWIVMEYCGAGSVSDIIRLYLHFMRKIHRDIKAGNILLLADFGVA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3393355 |
| Bioaffinities: | 5 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 7.9 | 6.8 | 8.1 | pIC50 | 5 |
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 E 34 | 2 K 35 | 3 L 36 | 4 G 37 | 5 E 38 | 6 G 39 | 7 S 40 | 8 Y 41 | 9 G 42 | 10 S 43 | 11 V 44 | 12 Y 45 | 13 K 46 | 14 V 56 | 15 A 57 | 16 I 58 | 17 K 59 | 18 Q 60 | 19 V 61 | 20 E 69 |
| • | • | • | • | • | • | • | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 70 | 22 I 71 | 23 K 72 | 24 E 73 | 25 I 74 | 26 S 75 | 27 I 76 | 28 M 77 | 29 Q 78 | 30 Q 79 | 31 C 80 | 32 D 81 | 33 P 83 | 34 H 84 | 35 V 85 | 36 V 86 | 37 K 87 | 38 Y 88 | 39 Y 89 | 40 G 90 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 91 | 42 W 99 | 43 I 100 | 44 V 101 | 45 M 102 | 46 E 103 | 47 Y 104 | 48 C 105 | 49 G 106 | 50 A 107 | 51 G 108 | 52 S 109 | 53 V 110 | 54 S 111 | 55 D 112 | 56 I 113 | 57 I 114 | 58 R 115 | 59 L 116 | 60 Y 139 |
| • | • | •• | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 140 | 62 H 141 | 63 F 142 | 64 M 143 | 65 R 144 | 66 K 145 | 67 I 146 | 68 H 147 | 69 R 148 | 70 D 149 | 71 I 150 | 72 K 151 | 73 A 152 | 74 G 153 | 75 N 154 | 76 I 155 | 77 L 156 | 78 L 157 | 79 L 165 | 80 A 166 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 167 | 82 F 168 | 83 G 169 | 84 V 170 | 85 A 171 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
