5U7R - chain A | Rho associated coiled-coil containing protein kinase 2
Structure information
PDB: | 5U7R |
PubMed: | 28284870 |
Release date: | 2017-03-29 |
Resolution: | 3.33 Å |
Kinase: | ROCK2 |
Family: | DMPK |
Group: | AGC |
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) : | 12° |
PHE rotation (xDFG.82) : | 4° |
Activation loop position: | -4Å |
αC-helix position: | 16.4Å |
G-rich loop angle: | 56.3° |
G-rich loop distance: | 17.1Å |
G-rich loop rotation: | 83.3° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | KVIGRGAFGEVQLYAMKLLFFWEERDIMAFANPWVVQLFYAYMVMEYMPGGDLVNLMSNAIHSMGLIHRDVKPDNMLLLADFGTC |
Structure: | KVIGRGAFGEVQLYAMKLLFFWEERDIMAFANPWVVQLFYAYMVMEYMPGGDLVNLMSNAIHSMGLIHRDVKPDNMLLLADFGTC |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 81G
Ligand Name: (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
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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 96 | 2 V 97 | 3 I 98 | 4 G 99 | 5 R 100 | 6 G 101 | 7 A 102 | 8 F 103 | 9 G 104 | 10 E 105 | 11 V 106 | 12 Q 107 | 13 L 108 | 14 Y 118 | 15 A 119 | 16 M 120 | 17 K 121 | 18 L 122 | 19 L 123 | 20 F 136 |
■ | ■ | ■ | ■ | ■ | ■ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 F 137 | 22 W 138 | 23 E 139 | 24 E 140 | 25 R 141 | 26 D 142 | 27 I 143 | 28 M 144 | 29 A 145 | 30 F 146 | 31 A 147 | 32 N 148 | 33 P 150 | 34 W 151 | 35 V 152 | 36 V 153 | 37 Q 154 | 38 L 155 | 39 F 156 | 40 Y 157 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A 158 | 42 Y 166 | 43 M 167 | 44 V 168 | 45 M 169 | 46 E 170 | 47 Y 171 | 48 M 172 | 49 P 173 | 50 G 174 | 51 G 175 | 52 D 176 | 53 L 177 | 54 V 178 | 55 N 179 | 56 L 180 | 57 M 181 | 58 S 182 | 59 N 183 | 60 A 204 |
■ | ■▲ | ■ | |||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 I 205 | 62 H 206 | 63 S 207 | 64 M 208 | 65 G 209 | 66 L 210 | 67 I 211 | 68 H 212 | 69 R 213 | 70 D 214 | 71 V 215 | 72 K 216 | 73 P 217 | 74 D 218 | 75 N 219 | 76 M 220 | 77 L 221 | 78 L 222 | 79 L 230 | 80 A 231 |
■ | ■ | ■ | |||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 232 | 82 F 233 | 83 G 234 | 84 T 235 | 85 C 236 | |||||||||||||||
■▲ |
Binding affinities
Ligand not found in ChEMBL.