PDB-code
| Kinase structure | |
| Kinase: | MAP3K7 (TAK1) |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| PDB: | 5J8I |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-02-15 |
| PubMed: | 28011204 |
| Chain: | A |
| Orthosteric ligand: | 6H4 |
 | |
| Structural information | |
| DFG conformation: | na |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 4.8 |
| Resolution: | 2.4 Å |
| Missing Residues: | 7 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | FP-I | |||
| Pocket alignment | |
| Uniprot sequence: | EVVGRGAFGVVCKVAIKQIAFIVELRQLSRVNPNIVKLYGACLVMEYAEGGSLYNVLHGSMQPKALIHRDLKPPNLLLICDFGTA |
| Sequence structure: | EVVGR__FGVVCKVAIKQIAFIVELRQLSRVNPNIVKLYG_CLVMEYAEGGSLYNVLHGSMQPKALIHRDLKPPNLLLICD____ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3884960 |
| Bioaffinities: | 6 records for 4 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 7.1 | 7.1 | 7.1 | pIC50 | 1 |
| Homo sapiens | MAP kinase ERK2 | 5.1 | 5.1 | 5.1 | pIC50 | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 8.3 | 6.4 | 8.3 | pIC50 | 3 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 9.2 | 9.2 | 9.2 | 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 40 | 2 V 41 | 3 V 42 | 4 G 43 | 5 R 44 | 6 _ _ | 7 _ _ | 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 _ _ | 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 _ _ | 83 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
