PDB-code
| Kinase structure | |
| Kinase: | MELK |
| Family: | CAMKL |
| Group: | CAMK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2102 |
| PDB: | 5MAI |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-12-06 |
| PubMed: | 29191878 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 5U5 |
 | |
| More entries for 5MAI | |||||
| 5MAI | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 57.6° (16.9Å) |
| G-rich loop rotation: | 42.5° |
| Quality Score: | 6.8 |
| Resolution: | 2.15 Å |
| Missing Residues: | 3 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-B BP-II-in BP-II-A-in | |||
| Pocket alignment | |
| Uniprot sequence: | ETIGTGGFAKVKLVAIKIMRIKTEIEALKNLRQHICQLYHVFMVLEYCPGGELFDYIISYVHSQGYAHRDLKPENLLFLIDFGLC |
| Sequence structure: | ETIGTGGFAKVKLVAIKIMRIKTEIEALKNLRQHICQLYHVFMVLEYCPGGELFDYIISYVHSQGYAHRDLKPENLLFLIDF___ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3699142 |
| Bioaffinities: | 2 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Xenopus laevis | Aurora kinase B-B | 8.5 | 8.5 | 8.5 | pIC50 | 1 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 7.6 | 7.6 | 7.6 | 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 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 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
