3PVB - chain A | Protein kinase, cAMP dependent, catalytic, alpha
Structure information
PDB: | 3PVB |
PubMed: | 21300294 |
Release date: | 2011-02-02 |
Resolution: | 3.3 Å |
Kinase: | Prkaca (PKACa) |
Family: | PKA |
Group: | AGC |
Species: | MOUSE |
Quality Score: | 8.2 |
Missing Residues: | 0 |
Missing Atoms: | 18 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (3.5Å) |
ASP rotation (xDFG.81) : | 322° |
PHE rotation (xDFG.82) : | 355° |
Activation loop position: | -3.9Å |
αC-helix position: | 17.3Å |
G-rich loop angle: | 46.5° |
G-rich loop distance: | 14.2Å |
G-rich loop rotation: | 55.6° |
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVAGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
Structure: | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVAGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
Modified residues
Residue 10 (not in pocket)
Phosphorylated serine
Residue 139 (not in pocket)
Phosphorylated serine
Residue 197 (not in pocket)
Phosphorylated threonine
Residue 338 (not in pocket)
Phosphorylated serine
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.
- En/disable resizing interacting res.
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 K 47 | 2 T 48 | 3 L 49 | 4 G 50 | 5 T 51 | 6 G 52 | 7 S 53 | 8 F 54 | 9 G 55 | 10 R 56 | 11 V 57 | 12 M 58 | 13 L 59 | 14 Y 69 | 15 A 70 | 16 M 71 | 17 K 72 | 18 I 73 | 19 L 74 | 20 H 87 |
■ | ■ | ■ | ▲ | ▲ | ▲ | ■ | ■ | ▲ | |||||||||||
αC | b.l | IV | |||||||||||||||||
21 T 88 | 22 L 89 | 23 N 90 | 24 E 91 | 25 K 92 | 26 R 93 | 27 I 94 | 28 L 95 | 29 Q 96 | 30 A 97 | 31 V 98 | 32 N 99 | 33 P 101 | 34 F 102 | 35 L 103 | 36 V 104 | 37 K 105 | 38 L 106 | 39 E 107 | 40 F 108 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 S 109 | 42 Y 117 | 43 M 118 | 44 V 119 | 45 M 120 | 46 E 121 | 47 Y 122 | 48 V 123 | 49 A 124 | 50 G 125 | 51 G 126 | 52 E 127 | 53 M 128 | 54 F 129 | 55 S 130 | 56 H 131 | 57 L 132 | 58 R 133 | 59 R 134 | 60 Y 156 |
■ | ▲ | ■ | ■▲ | ▲ | |||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 157 | 62 H 158 | 63 S 159 | 64 L 160 | 65 D 161 | 66 L 162 | 67 I 163 | 68 Y 164 | 69 R 165 | 70 D 166 | 71 L 167 | 72 K 168 | 73 P 169 | 74 E 170 | 75 N 171 | 76 L 172 | 77 L 173 | 78 I 174 | 79 V 182 | 80 T 183 |
▲ | ▲ | ■ | ■ | ||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 184 | 82 F 185 | 83 G 186 | 84 F 187 | 85 A 188 | |||||||||||||||
● |
Binding affinities
ChEMBL ID:CHEMBL1230989Bioaffinities: No (p)Ki/(p)IC50/(p)EC50 values for kinases found (with a ChEMBL confidence ≥ 8).