PDB-code
| Kinase structure | |
| Kinase: | TGFBR1 (TGFbR1) |
| Family: | STKR |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1788 |
| PDB: | 3HMM |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2009-06-23 |
| PubMed: | 19285388 |
| Chain: | A |
| Orthosteric ligand: | 855 |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 51° (15.2Å) |
| G-rich loop rotation: | 72.5° |
| Quality Score: | 8 |
| Resolution: | 1.7 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B | Cluster I1 I2 I5 I9 | Ligand No No Yes Yes | Protein Yes Yes Yes No |
| Pocket alignment | |
| Uniprot sequence: | ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA |
| Sequence structure: | ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL570533 |
| Bioaffinities: | 3 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase p38 alpha | 5.2 | 5.2 | 5.2 | pIC50 | 1 |
| Homo sapiens | TGF-beta receptor type I | 7 | 7 | 7.6 | 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 9 | 2 S 10 | 3 I 11 | 4 G 12 | 5 K 13 | 6 G 14 | 7 R 15 | 8 F 16 | 9 G 17 | 10 E 18 | 11 V 19 | 12 W 20 | 13 R 21 | 14 V 29 | 15 A 30 | 16 V 31 | 17 K 32 | 18 I 33 | 19 F 34 | 20 S 41 |
| • | • | • | • | •• | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 W 42 | 22 F 43 | 23 R 44 | 24 E 45 | 25 A 46 | 26 E 47 | 27 I 48 | 28 Y 49 | 29 Q 50 | 30 T 51 | 31 V 52 | 32 M 53 | 33 E 57 | 34 N 58 | 35 I 59 | 36 L 60 | 37 G 61 | 38 F 62 | 39 I 63 | 40 A 64 |
| • | • | • | • | ||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 65 | 42 W 77 | 43 L 78 | 44 V 79 | 45 S 80 | 46 D 81 | 47 Y 82 | 48 H 83 | 49 E 84 | 50 H 85 | 51 G 86 | 52 S 87 | 53 L 88 | 54 F 89 | 55 D 90 | 56 Y 91 | 57 L 92 | 58 N 93 | 59 R 94 | 60 T 123 |
| • | • | • | • | •• | •• | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 Q 124 | 62 G 125 | 63 K 126 | 64 P 127 | 65 A 128 | 66 I 129 | 67 A 130 | 68 H 131 | 69 R 132 | 70 D 133 | 71 L 134 | 72 K 135 | 73 S 136 | 74 K 137 | 75 N 138 | 76 I 139 | 77 L 140 | 78 V 141 | 79 I 149 | 80 A 150 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 151 | 82 L 152 | 83 G 153 | 84 L 154 | 85 A 155 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
