PDB-code
| Kinase structure | |
| Kinase: | ROCK1 |
| Family: | DMPK |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1503 |
| PDB: | 5WNG |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2018-08-01 |
| Chain: | A |
| Orthosteric ligand: | B4Y |
 | |
| More entries for 5WNG | |||
| 5WNG | Chain: | B | |
| 5WNG | Chain: | C | |
| 5WNG | Chain: | D | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.3° (16.6Å) |
| G-rich loop rotation: | 81.3° |
| Quality Score: | 8 |
| Resolution: | 2.9 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | FP-II | |||
| Pocket alignment | |
| Uniprot sequence: | KVIGRGAFGEVQLYAMKLLFFWEERDIMAFANPWVVQLFYAYMVMEYMPGGDLVNLMSNAIHSMGFIHRDVKPDNMLLLADFGTC |
| Sequence structure: | KVIGRGAFGEVQLYAMKLLFFWEERDIMAFANPWVVQLFYAYMVMEYMPGGDLVNLMSNAIHSMGFIHRDVKPDNMLLLADFGTC |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3700932 |
| Bioaffinities: | 1 record for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Rho-associated protein kinase 2 | 9.5 | 9.5 | 9.5 | pIC50 | 1 |
Kinase-ligand interaction pattern
• 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 80 | 2 V 81 | 3 I 82 | 4 G 83 | 5 R 84 | 6 G 85 | 7 A 86 | 8 F 87 | 9 G 88 | 10 E 89 | 11 V 90 | 12 Q 91 | 13 L 92 | 14 Y 102 | 15 A 103 | 16 M 104 | 17 K 105 | 18 L 106 | 19 L 107 | 20 F 120 |
| • | • | • | • | ••• | • | • | • | • | •• | • | •• | ||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 121 | 22 W 122 | 23 E 123 | 24 E 124 | 25 R 125 | 26 D 126 | 27 I 127 | 28 M 128 | 29 A 129 | 30 F 130 | 31 A 131 | 32 N 132 | 33 P 134 | 34 W 135 | 35 V 136 | 36 V 137 | 37 Q 138 | 38 L 139 | 39 F 140 | 40 Y 141 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 142 | 42 Y 150 | 43 M 151 | 44 V 152 | 45 M 153 | 46 E 154 | 47 Y 155 | 48 M 156 | 49 P 157 | 50 G 158 | 51 G 159 | 52 D 160 | 53 L 161 | 54 V 162 | 55 N 163 | 56 L 164 | 57 M 165 | 58 S 166 | 59 N 167 | 60 A 188 |
| • | • | •• | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 189 | 62 H 190 | 63 S 191 | 64 M 192 | 65 G 193 | 66 F 194 | 67 I 195 | 68 H 196 | 69 R 197 | 70 D 198 | 71 V 199 | 72 K 200 | 73 P 201 | 74 D 202 | 75 N 203 | 76 M 204 | 77 L 205 | 78 L 206 | 79 L 214 | 80 A 215 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 216 | 82 F 217 | 83 G 218 | 84 T 219 | 85 C 220 | |||||||||||||||
| • | • | ||||||||||||||||||
Interaction pattern search
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