6BDN - chain A (model B) | TAO kinase 3
Structure information
| PDB: | 6BDN |
| PubMed: | - |
| Release date: | 2019-04-10 |
| Resolution: | 1.5 Å |
| Kinase: | TAOK3 (TAO3) |
| Family: | STE20 |
| Group: | STE |
| Species: | HUMAN |
| Quality Score: | 8 |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| DFG conformation: | in |
| αC-helix conformation: | in |
| Salt bridge KIII.17 and EαC.24: | Yes (2.7Å) |
| ASP rotation (xDFG.81) : | 332° |
| PHE rotation (xDFG.82) : | 2° |
| Activation loop position: | -3.2Å |
| αC-helix position: | 17.9Å |
| G-rich loop angle: | 56.9° |
| G-rich loop distance: | 17.3Å |
| G-rich loop rotation: | 80.7° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I2
H-bond ligand
H-bond protein
I4
H-bond protein
I5
H-bond ligand
H-bond protein
I7
H-bond ligand
Binding pocket sequence
| Uniprot | HEIGHGSFGAVYFVAIKKMDILKEVKFLRQLKPNTIEYKGCWLVMEYCLGSASDLLEVHYLHSHALIHRDIKAGNILLLADFGSA |
| Structure: | HEIGHGSFGAVYFVAIKKMDILKEVKFLRQLKPNTIEYKGCWLVMEYCLGSASDLLEVHYLHSHALIHRDIKAGNILLLADFGSA |
Modified residues
No modified residues identified.
Orthosteric ligand
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting res.
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This ligand targets the following (sub)pockets:
| Main pockets | |
|---|---|
| Front | |
| Gate | |
| Back | |
| Subpockets | |
|---|---|
| FP-I | |
| FP-II | |
| BP-I-A | |
| BP-I-B | |
| BP-II-in | |
| BP-II-A-in | |
| BP-II-B-in | |
| BP-II-out | |
| BP-II-B | |
| BP-III | |
| BP-IV | |
| BP-V | |
Kinase-ligand interactions
■ 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 H 28 | 2 E 29 | 3 I 30 | 4 G 31 | 5 H 32 | 6 G 33 | 7 S 34 | 8 F 35 | 9 G 36 | 10 A 37 | 11 V 38 | 12 Y 39 | 13 F 40 | 14 V 50 | 15 A 51 | 16 I 52 | 17 K 53 | 18 K 54 | 19 M 55 | 20 D 68 |
| ■ | ■ | ■ | ■ | ▲● | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 69 | 22 L 70 | 23 K 71 | 24 E 72 | 25 V 73 | 26 K 74 | 27 F 75 | 28 L 76 | 29 R 77 | 30 Q 78 | 31 L 79 | 32 K 80 | 33 P 82 | 34 N 83 | 35 T 84 | 36 I 85 | 37 E 86 | 38 Y 87 | 39 K 88 | 40 G 89 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C 90 | 42 W 98 | 43 L 99 | 44 V 100 | 45 M 101 | 46 E 102 | 47 Y 103 | 48 C 104 | 49 L 105 | 50 G 106 | 51 S 107 | 52 A 108 | 53 S 109 | 54 D 110 | 55 L 111 | 56 L 112 | 57 E 113 | 58 V 114 | 59 H 115 | 60 Y 137 |
| ■ | ▲ | ■ | ■▲ | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 138 | 62 H 139 | 63 S 140 | 64 H 141 | 65 A 142 | 66 L 143 | 67 I 144 | 68 H 145 | 69 R 146 | 70 D 147 | 71 I 148 | 72 K 149 | 73 A 150 | 74 G 151 | 75 N 152 | 76 I 153 | 77 L 154 | 78 L 155 | 79 L 163 | 80 A 164 |
| ▲ | ■ | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 165 | 82 F 166 | 83 G 167 | 84 S 168 | 85 A 169 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL14830Bioaffinities: 2 records for 1 kinase(s)
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 4.2 | 4.2 | 5.4 | pKd | 2 |