PDB-code
| More entries for 5VCW | |||
| 5VCW | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 59.8° (18.5Å) |
| G-rich loop rotation: | 51° |
| Quality Score: | 8 |
| Resolution: | 2.25 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-A BP-I-B | Cluster I4 | Ligand No | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | SRLGHGSYGEVFKYAVKRSRKLAEVGSHEKVGPCCVRLEQAYLQTELC-GPSLQQHCEAHLHSQGLVHLDVKPANIFLLGDFGLL |
| Sequence structure: | SRLGHGSYGEVFKYAVKRSRKLAEVGSHEKVGPCCVRLEQAYLQTELC_GPSLQQHCEAHLHSQGLVHLDVKPANIFLLGDFGLL |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL607707 |
| Bioaffinities: | 197 records for 103 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Adaptor-associated kinase | 5.5 | 5.5 | 5.6 | pKd | 2 |
| Homo sapiens | ALK tyrosine kinase receptor | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | BMP-2-inducible protein kinase | 5.7 | 5.7 | 6.3 | pKd | 2 |
| Homo sapiens | CaM kinase I delta | 5.2 | 5.2 | 5.4 | pKd | 2 |
| Homo sapiens | CaM-kinase kinase alpha | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | CaM-kinase kinase beta | 5.6 | 5.6 | 5.7 | pKd | 2 |
| Homo sapiens | Casein kinase I delta | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Casein kinase I epsilon | 7 | 7 | 7 | pKd | 2 |
| Homo sapiens | Casein kinase I isoform alpha-like | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Citron Rho-interacting kinase | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 5.4 | 5.4 | 5.6 | pKd | 2 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 2 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Dual specificity protein kinase CLK2 | 5.8 | 5.8 | 6.2 | pKd | 2 |
| Homo sapiens | Dual specificity protein kinase CLK3 | 5.3 | 5.3 | 5.7 | pKd | 2 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 5.4 | 5.4 | 5.5 | pKd | 2 |
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Dual specificty protein kinase CLK1 | 5.5 | 5.5 | 6 | pKd | 2 |
| Homo sapiens | Ephrin type-A receptor 3 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Ephrin type-A receptor 5 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 6 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 8 | 5.5 | 5.5 | 6.4 | pKd | 2 |
| Homo sapiens | Ephrin type-B receptor 1 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Ephrin type-B receptor 4 | 5.6 | 5.6 | 5.9 | pKd | 2 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 7.4 | 4.1 | 9.6 | pIC50 | 15 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 9.4 | 9 | 9.6 | pKd | 11 |
| Homo sapiens | Eukaryotic translation initiation factor 2-alpha kinase 4 | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Focal adhesion kinase 1 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Hepatocyte growth factor receptor | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Interferon-induced, double-stranded RNA-activated protein kinase | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 4 | 6.6 | 6.6 | 6.9 | pKd | 2 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 1 | 6.6 | 6.6 | 6.6 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 3 | 6.8 | 6.8 | 6.8 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 8 | 8 | 8.4 | pKd | 2 |
| Homo sapiens | Mixed lineage kinase 7 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | myosin light chain kinase 2 | 5.4 | 5.4 | 5.8 | pKd | 2 |
| Homo sapiens | Myotonin-protein kinase | 7.2 | 7.2 | 7.2 | pKd | 1 |
| Homo sapiens | NUAK family SNF1-like kinase 2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Phosphatidylinositol-5-phosphate 4-kinase type-2 beta | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Phosphorylase kinase gamma subunit 1 | 5.5 | 5.5 | 5.8 | pKd | 2 |
| Homo sapiens | Phosphorylase kinase gamma subunit 2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Protein kinase C delta | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Proto-oncogene tyrosine-protein kinase MER | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 5.9 | 5.9 | 5.9 | pIC50 | 3 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 6.3 | 6.3 | 7.1 | pKd | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 2 | 5.1 | 5.1 | 5.1 | pKd | 4 |
| Homo sapiens | Serine/threonine-protein kinase 10 | 6.5 | 6.5 | 7 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 17A | 6.7 | 6.7 | 7.2 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 17B | 5.4 | 5.4 | 5.9 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 6.4 | 6.4 | 6.6 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 24 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 25 | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 32B | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 33 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase 36 | 5.4 | 5.4 | 5.9 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 38-like | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase DCLK3 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase GAK | 8.2 | 8.2 | 8.8 | pKd | 3 |
| Homo sapiens | Serine/threonine-protein kinase MARK1 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase MST1 | 5.4 | 5.4 | 5.4 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase MST2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Mus musculus | Serine/threonine-protein kinase MST2 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase Nek1 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase NEK2 | 6.2 | 6.2 | 6.2 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase NEK2 | 6.2 | 6.2 | 6.9 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase PAK 1 | 5.5 | 5.5 | 5.7 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase PCTAIRE-1 | 5 | 5 | 5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase SIK2 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 5.1 | 5.1 | 5.1 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase WEE1 | 6.1 | 6.1 | 6.8 | pKd | 2 |
| Homo sapiens | TRAF2- and NCK-interacting kinase | 6.8 | 6.8 | 7.4 | pKd | 2 |
| Homo sapiens | Tyrosine- and threonine-specific cdc2-inhibitory kinase | 6 | 5.5 | 6 | pKd | 3 |
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 5.3 | 5.3 | 6.1 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase ABL | 6.6 | 5.8 | 7 | pKd | 14 |
| Homo sapiens | Tyrosine-protein kinase ABL2 | 6.4 | 6.4 | 6.8 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase BLK | 7.1 | 7.1 | 7.1 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase BMX | 5.1 | 5.1 | 5.1 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase BTK | 5.3 | 5.3 | 5.8 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase CSK | 5.5 | 5.5 | 5.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase FER | 5.1 | 5.1 | 6.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase FES | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase FGR | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase FRK | 6.2 | 6.2 | 6.7 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase FYN | 5.6 | 5.6 | 5.8 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase HCK | 5.6 | 5.6 | 5.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase ITK/TSK | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 7.6 | 7.6 | 7.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase LCK | 7 | 7 | 7.4 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 6 | 6 | 6.1 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 5.6 | 5.5 | 5.7 | pKd | 3 |
| Homo sapiens | Tyrosine-protein kinase receptor Tie-1 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor TYRO3 | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor UFO | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 6.6 | 6.6 | 6.9 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase SYK | 5.1 | 5.1 | 5.9 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 5.5 | 5.5 | 5.5 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase TXK | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase YES | 6 | 6 | 6.1 | pKd | 2 |
| Mus musculus | ULK3 kinase | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Uncharacterized aarF domain-containing protein kinase 4 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 5.5 | 5.5 | 5.5 | pIC50 | 1 |
| Homo sapiens | Wee1-like protein kinase 2 | 6.3 | 6.3 | 6.3 | pKd | 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 S 114 | 2 R 115 | 3 L 116 | 4 G 117 | 5 H 118 | 6 G 119 | 7 S 120 | 8 Y 121 | 9 G 122 | 10 E 123 | 11 V 124 | 12 F 125 | 13 K 126 | 14 Y 136 | 15 A 137 | 16 V 138 | 17 K 139 | 18 R 140 | 19 S 141 | 20 R 153 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 K 154 | 22 L 155 | 23 A 156 | 24 E 157 | 25 V 158 | 26 G 159 | 27 S 160 | 28 H 161 | 29 E 162 | 30 K 163 | 31 V 164 | 32 G 165 | 33 P 168 | 34 C 169 | 35 C 170 | 36 V 171 | 37 R 172 | 38 L 173 | 39 E 174 | 40 Q 175 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 176 | 42 Y 184 | 43 L 185 | 44 Q 186 | 45 T 187 | 46 E 188 | 47 L 189 | 48 C 190 | 49 _ _ | 50 G 191 | 51 P 192 | 52 S 193 | 53 L 194 | 54 Q 195 | 55 Q 196 | 56 H 197 | 57 C 198 | 58 E 199 | 59 A 200 | 60 H 223 |
| • | •• | • | •• | • | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 224 | 62 H 225 | 63 S 226 | 64 Q 227 | 65 G 228 | 66 L 229 | 67 V 230 | 68 H 231 | 69 L 232 | 70 D 233 | 71 V 234 | 72 K 235 | 73 P 236 | 74 A 237 | 75 N 238 | 76 I 239 | 77 F 240 | 78 L 241 | 79 L 249 | 80 G 250 |
| •• | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 251 | 82 F 252 | 83 G 253 | 84 L 254 | 85 L 255 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
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