4NTT - chain A | Protein kinase, cAMP dependent, catalytic, alpha
Structure information
PDB: | 4NTT |
PubMed: | 25077557 |
Release date: | 2014-10-15 |
Resolution: | 3.5 Å |
Kinase: | Prkaca (PKACa) |
Family: | PKA |
Group: | AGC |
Species: | MOUSE |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 27 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (4.2Å) |
ASP rotation (xDFG.81) : | 343° |
PHE rotation (xDFG.82) : | 8° |
Activation loop position: | -4.4Å |
αC-helix position: | 17.4Å |
G-rich loop angle: | 64.8° |
G-rich loop distance: | 19.3Å |
G-rich loop rotation: | 84.5° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVAGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
Structure: | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVAGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
Modified residues
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
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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 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: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 |