5WNE - chain D | Rho associated coiled-coil containing protein kinase 1
Structure information
PDB: | 5WNE |
PubMed: | - |
Release date: | 2018-08-01 |
Resolution: | 2.6 Å |
Kinase: | ROCK1 |
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 (2.8Å) |
ASP rotation (xDFG.81) : | 341° |
PHE rotation (xDFG.82) : | 0° |
Activation loop position: | -3.9Å |
αC-helix position: | 16.1Å |
G-rich loop angle: | 55.6° |
G-rich loop distance: | 17.4Å |
G-rich loop rotation: | 78.7° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
Binding pocket sequence
Uniprot | KVIGRGAFGEVQLYAMKLLFFWEERDIMAFANPWVVQLFYAYMVMEYMPGGDLVNLMSNAIHSMGFIHRDVKPDNMLLLADFGTC |
Structure: | KVIGRGAFGEVQLYAMKLLFFWEERDIMAFANPWVVQLFYAYMVMEYMPGGDLVNLMSNAIHSMGFIHRDVKPDNMLLLADFGTC |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: B4J
Ligand Name: 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
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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 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 | |||||||||||||||
■ | ■ |
Binding affinities
Ligand not found in ChEMBL.