PDB-code
| Kinase structure | |
| Kinase: | ULK1 |
| Family: | ULK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2271 |
| PDB: | 6QAS |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2019-02-27 |
| PubMed: | 30782972 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | 34W |
 | |
| More entries for 6QAS | |||||
| 6QAS | Alternative model: | A | Chain: | A | |
| 6QAS | Alternative model: | A | Chain: | B | |
| 6QAS | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 50.7° (15.1Å) |
| G-rich loop rotation: | 38.1° |
| Quality Score: | 8 |
| Resolution: | 1.75 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I2 I3 I5 I11 | Ligand No No No No No | Protein Yes Yes Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | DLIGHGAFAVVFKVAVKCILLGKEIKILKELKENIVALYDFYLVMEYCNGGDLADYLHALLHSKGIIHRDLKPQNILLIADFGFA |
| Sequence structure: | DLIGHGAFAVVFKVAVKCILLGKEIKILKELKENIVALYDFYLVMEYCNGGDLADYLHALLHSKGIIHRDLKPQNILLIADFGFA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL4289017 |
| Bioaffinities: | 5 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 7.7 | 7.7 | 9.1 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 8 | 7.3 | 8.3 | pIC50 | 3 |
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 D 20 | 2 L 21 | 3 I 22 | 4 G 23 | 5 H 24 | 6 G 25 | 7 A 26 | 8 F 27 | 9 A 28 | 10 V 29 | 11 V 30 | 12 F 31 | 13 K 32 | 14 V 43 | 15 A 44 | 16 V 45 | 17 K 46 | 18 C 47 | 19 I 48 | 20 L 59 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 60 | 22 G 61 | 23 K 62 | 24 E 63 | 25 I 64 | 26 K 65 | 27 I 66 | 28 L 67 | 29 K 68 | 30 E 69 | 31 L 70 | 32 K 71 | 33 E 73 | 34 N 74 | 35 I 75 | 36 V 76 | 37 A 77 | 38 L 78 | 39 Y 79 | 40 D 80 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 F 81 | 42 Y 89 | 43 L 90 | 44 V 91 | 45 M 92 | 46 E 93 | 47 Y 94 | 48 C 95 | 49 N 96 | 50 G 97 | 51 G 98 | 52 D 99 | 53 L 100 | 54 A 101 | 55 D 102 | 56 Y 103 | 57 L 104 | 58 H 105 | 59 A 106 | 60 L 128 |
| • | • | •• | ••• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 129 | 62 H 130 | 63 S 131 | 64 K 132 | 65 G 133 | 66 I 134 | 67 I 135 | 68 H 136 | 69 R 137 | 70 D 138 | 71 L 139 | 72 K 140 | 73 P 141 | 74 Q 142 | 75 N 143 | 76 I 144 | 77 L 145 | 78 L 146 | 79 I 163 | 80 A 164 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 165 | 82 F 166 | 83 G 167 | 84 F 168 | 85 A 169 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
