PDB-code
| Kinase structure | |
| Kinase: | CHEK1 (CHK1) |
| Family: | CAMKL |
| Group: | CAMK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1987 |
| PDB: | 4HYI |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-03-06 |
| PubMed: | 23535330 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 1AO |
 | |
| More entries for 4HYI | |||||
| 4HYI | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 57.7° (17.1Å) |
| G-rich loop rotation: | 48° |
| Quality Score: | 9.7 |
| Resolution: | 1.4 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 3 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I4 I5 | Ligand No No Yes | Protein Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | QTLGEGAYGEVQLVAVKIVNIKKEICINKMLNENVVKFYGHYLFLEYCSGGELFDRIEPYLHGIGITHRDIKPENLLLISDFGLA |
| Sequence structure: | QTLGEGAYGEVQLVAVKIVNIKKEICINKMLNENVVKFYGHYLFLEYCSGGELFDRIEPYLHGIGITHRDIKPENLLLISDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2381246 |
| Bioaffinities: | 2 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6.1 | 6.1 | 6.1 | pEC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 8.7 | 8.7 | 8.7 | 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 13 | 2 T 14 | 3 L 15 | 4 G 16 | 5 E 17 | 6 G 18 | 7 A 19 | 8 Y 20 | 9 G 21 | 10 E 22 | 11 V 23 | 12 Q 24 | 13 L 25 | 14 V 35 | 15 A 36 | 16 V 37 | 17 K 38 | 18 I 39 | 19 V 40 | 20 N 51 |
| • | •• | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 52 | 22 K 53 | 23 K 54 | 24 E 55 | 25 I 56 | 26 C 57 | 27 I 58 | 28 N 59 | 29 K 60 | 30 M 61 | 31 L 62 | 32 N 63 | 33 E 65 | 34 N 66 | 35 V 67 | 36 V 68 | 37 K 69 | 38 F 70 | 39 Y 71 | 40 G 72 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 H 73 | 42 Y 81 | 43 L 82 | 44 F 83 | 45 L 84 | 46 E 85 | 47 Y 86 | 48 C 87 | 49 S 88 | 50 G 89 | 51 G 90 | 52 E 91 | 53 L 92 | 54 F 93 | 55 D 94 | 56 R 95 | 57 I 96 | 58 E 97 | 59 P 98 | 60 Y 120 |
| • | • | •• | • | • | •• | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 121 | 62 H 122 | 63 G 123 | 64 I 124 | 65 G 125 | 66 I 126 | 67 T 127 | 68 H 128 | 69 R 129 | 70 D 130 | 71 I 131 | 72 K 132 | 73 P 133 | 74 E 134 | 75 N 135 | 76 L 136 | 77 L 137 | 78 L 138 | 79 I 146 | 80 S 147 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 148 | 82 F 149 | 83 G 150 | 84 L 151 | 85 A 152 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
