PDB-code
| Kinase structure | |
| Kinase: | MAP3K7 (TAK1) |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| PDB: | 5GJF |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2016-11-16 |
| PubMed: | 27803473 |
| Chain: | A |
| Orthosteric ligand: | 6V4 |
 | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 56° (17.1Å) |
| G-rich loop rotation: | 48.6° |
| Quality Score: | 8.2 |
| Resolution: | 2.89 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 14 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-B BP-II-out | |||
| Pocket alignment | |
| Uniprot sequence: | EVVGRGAFGVVCKVAIKQIAFIVELRQLSRVNPNIVKLYGACLVMEYAEGGSLYNVLHGSMQPKALIHRDLKPPNLLLICDFGTA |
| Sequence structure: | EVVGRGAFGVVCKVAIKQIAFIVELRQLSRVNPNIVKLYGACLVMEYAEGGSLYNVLHGSMQPKALIHRDLKPPNLLLICDFGTA |
| Ligand affinity | |
| Ligand not found in ChEMBL. | |
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 40 | 2 V 41 | 3 V 42 | 4 G 43 | 5 R 44 | 6 G 45 | 7 A 46 | 8 F 47 | 9 G 48 | 10 V 49 | 11 V 50 | 12 C 51 | 13 K 52 | 14 V 60 | 15 A 61 | 16 I 62 | 17 K 63 | 18 Q 64 | 19 I 65 | 20 A 73 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 74 | 22 I 75 | 23 V 76 | 24 E 77 | 25 L 78 | 26 R 79 | 27 Q 80 | 28 L 81 | 29 S 82 | 30 R 83 | 31 V 84 | 32 N 85 | 33 P 87 | 34 N 88 | 35 I 89 | 36 V 90 | 37 K 91 | 38 L 92 | 39 Y 93 | 40 G 94 |
| •• | • | • | • | • | |||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 95 | 42 C 101 | 43 L 102 | 44 V 103 | 45 M 104 | 46 E 105 | 47 Y 106 | 48 A 107 | 49 E 108 | 50 G 109 | 51 G 110 | 52 S 111 | 53 L 112 | 54 Y 113 | 55 N 114 | 56 V 115 | 57 L 116 | 58 H 117 | 59 G 118 | 60 S 146 |
| • | • | •• | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 M 147 | 62 Q 148 | 63 P 149 | 64 K 150 | 65 A 151 | 66 L 152 | 67 I 153 | 68 H 154 | 69 R 155 | 70 D 156 | 71 L 157 | 72 K 158 | 73 P 159 | 74 P 160 | 75 N 161 | 76 L 162 | 77 L 163 | 78 L 164 | 79 I 173 | 80 C 174 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 175 | 82 F 176 | 83 G 177 | 84 T 178 | 85 A 179 | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
