4USE - chain B (model A) | Serine/threonine kinase 10
Structure information
PDB: | 4USE |
PubMed: | 26501955 |
Release date: | 2015-07-22 |
Resolution: | 2.65 Å |
Kinase: | STK10 (LOK) |
Family: | STE20 |
Group: | STE |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 24 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | No (5.4Å) |
ASP rotation (xDFG.81) : | 11° |
PHE rotation (xDFG.82) : | 18° |
Activation loop position: | -3.9Å |
αC-helix position: | 18.6Å |
G-rich loop angle: | 53.6° |
G-rich loop distance: | 16.6Å |
G-rich loop rotation: | 49.5° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | GELGDGAFGKVYKAAAKVIDYIVEIEILATCDPYIVKLLGAWIMIEFCPGGAVDAIMLEFLHSKRIIHRDLKAGNVLMLADFGVS |
Structure: | GELGDGAFGKVYKAAAKVIDYIVEIEILATCDPYIVKLLGAWIMIEFCPGGAVDAIMLEFLHSKRIIHRDLKAGNVLMLADFGVS |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: R09
Ligand Name: 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
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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 G 40 | 2 E 41 | 3 L 42 | 4 G 43 | 5 D 44 | 6 G 45 | 7 A 46 | 8 F 47 | 9 G 48 | 10 K 49 | 11 V 50 | 12 Y 51 | 13 K 52 | 14 A 62 | 15 A 63 | 16 A 64 | 17 K 65 | 18 V 66 | 19 I 67 | 20 D 77 |
■ | ■ | ■ | ■ | ||||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 Y 78 | 22 I 79 | 23 V 80 | 24 E 81 | 25 I 82 | 26 E 83 | 27 I 84 | 28 L 85 | 29 A 86 | 30 T 87 | 31 C 88 | 32 D 89 | 33 P 91 | 34 Y 92 | 35 I 93 | 36 V 94 | 37 K 95 | 38 L 96 | 39 L 97 | 40 G 98 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A 99 | 42 W 107 | 43 I 108 | 44 M 109 | 45 I 110 | 46 E 111 | 47 F 112 | 48 C 113 | 49 P 114 | 50 G 115 | 51 G 116 | 52 A 117 | 53 V 118 | 54 D 119 | 55 A 120 | 56 I 121 | 57 M 122 | 58 L 123 | 59 E 124 | 60 F 147 |
■ | ■ | ■♦ | ■▲ | ■ | ■ | ||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 148 | 62 H 149 | 63 S 150 | 64 K 151 | 65 R 152 | 66 I 153 | 67 I 154 | 68 H 155 | 69 R 156 | 70 D 157 | 71 L 158 | 72 K 159 | 73 A 160 | 74 G 161 | 75 N 162 | 76 V 163 | 77 L 164 | 78 M 165 | 79 L 173 | 80 A 174 |
■ | ■ | ■ | |||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 175 | 82 F 176 | 83 G 177 | 84 V 178 | 85 S 179 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL237571Bioaffinities: 1 record for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Tyrosine-protein kinase TIE-2 | 6.9 | 6.9 | 6.9 | pIC50 | 1 |