PDB-code
| Kinase structure | |
| Kinase: | MELK |
| Family: | CAMKL |
| Group: | CAMK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2102 |
| PDB: | 5M5A |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-12-06 |
| PubMed: | 29191878 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | KSA |
 | |
| More entries for 5M5A | |||||
| 5M5A | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 51° (15Å) |
| G-rich loop rotation: | 60.4° |
| Quality Score: | 8 |
| Resolution: | 1.9 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I4 I5 | Ligand No No No | Protein Yes Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | ETIGTGGFAKVKLVAIKIMRIKTEIEALKNLRQHICQLYHVFMVLEYCPGGELFDYIISYVHSQGYAHRDLKPENLLFLIDFGLC |
| Sequence structure: | ETIGTGGFAKVKLVAIKIMRIKTEIEALKNLRQHICQLYHVFMVLEYCPGGELFDYIISYVHSQGYAHRDLKPENLLFLIDFGLC |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL281948 |
| Bioaffinities: | 10 records for 6 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | cAMP-dependent protein kinase alpha-catalytic subunit | 10.8 | 10.8 | 10.8 | pIC50 | 1 |
| Gallus gallus | Myosin light chain kinase, smooth muscle | 10.7 | 10.7 | 10.7 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 7.7 | 7.7 | 7.7 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 7.9 | 7.9 | 8.6 | pIC50 | 3 |
| Rattus norvegicus | Protein kinase C gamma | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 7.4 | 7.4 | 7.4 | pIC50 | 2 |
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 15 | 2 T 16 | 3 I 17 | 4 G 18 | 5 T 19 | 6 G 20 | 7 G 21 | 8 F 22 | 9 A 23 | 10 K 24 | 11 V 25 | 12 K 26 | 13 L 27 | 14 V 37 | 15 A 38 | 16 I 39 | 17 K 40 | 18 I 41 | 19 M 42 | 20 R 53 |
| • | • | • | • | • | • | • | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 54 | 22 K 55 | 23 T 56 | 24 E 57 | 25 I 58 | 26 E 59 | 27 A 60 | 28 L 61 | 29 K 62 | 30 N 63 | 31 L 64 | 32 R 65 | 33 Q 67 | 34 H 68 | 35 I 69 | 36 C 70 | 37 Q 71 | 38 L 72 | 39 Y 73 | 40 H 74 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 75 | 42 F 83 | 43 M 84 | 44 V 85 | 45 L 86 | 46 E 87 | 47 Y 88 | 48 C 89 | 49 P 90 | 50 G 91 | 51 G 92 | 52 E 93 | 53 L 94 | 54 F 95 | 55 D 96 | 56 Y 97 | 57 I 98 | 58 I 99 | 59 S 100 | 60 Y 122 |
| • | • | • | •• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 V 123 | 62 H 124 | 63 S 125 | 64 Q 126 | 65 G 127 | 66 Y 128 | 67 A 129 | 68 H 130 | 69 R 131 | 70 D 132 | 71 L 133 | 72 K 134 | 73 P 135 | 74 E 136 | 75 N 137 | 76 L 138 | 77 L 139 | 78 F 140 | 79 L 148 | 80 I 149 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 150 | 82 F 151 | 83 G 152 | 84 L 153 | 85 C 154 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
