PDB-code
| Kinase structure | |
| Kinase: | BMP2K (BIKE) |
| Family: | NAK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1941 |
| PDB: | 4W9W |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-09-10 |
| PubMed: | 26853940 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | YDJ |
 | |
| More entries for 4W9W | |||||
| 4W9W | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54° (16.8Å) |
| G-rich loop rotation: | 31.6° |
| Quality Score: | 8 |
| Resolution: | 1.72 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 27 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I6 I10 | Ligand Yes No | Protein No Yes | |
| Allosteric Ligand | |||||||||||||||||||
| Allosteric ligand: | YDJ | ||||||||||||||||||
 | |||||||||||||||||||
| Pocket alignment | |
| Uniprot sequence: | ESLAEGGFSTVFLCALKRMVCKREITIMKELSKNIVGYLDCLILMEYCRAGQVVNQMNKHQCKTPIIHRDLKVENILLLCDFGSA |
| Sequence structure: | ESLAEGGFSTVFLCALKRMVCKREITIMKELSKNIVGYLDCLILMEYCRAGQVVNQMNKHQCKTPIIHRDLKVENILLLCDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2041933 |
| Bioaffinities: | 6 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6.6 | 6.6 | 8 | pEC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 8.2 | 8.1 | 8.3 | pIC50 | 4 |
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 E 55 | 2 S 56 | 3 L 57 | 4 A 58 | 5 E 59 | 6 G 60 | 7 G 61 | 8 F 62 | 9 S 63 | 10 T 64 | 11 V 65 | 12 F 66 | 13 L 67 | 14 C 76 | 15 A 77 | 16 L 78 | 17 K 79 | 18 R 80 | 19 M 81 | 20 V 91 |
| • | • | • | • | ||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 C 92 | 22 K 93 | 23 R 94 | 24 E 95 | 25 I 96 | 26 T 97 | 27 I 98 | 28 M 99 | 29 K 100 | 30 E 101 | 31 L 102 | 32 S 103 | 33 K 106 | 34 N 107 | 35 I 108 | 36 V 109 | 37 G 110 | 38 Y 111 | 39 L 112 | 40 D 113 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C 114 | 42 L 127 | 43 I 128 | 44 L 129 | 45 M 130 | 46 E 131 | 47 Y 132 | 48 C 133 | 49 R 134 | 50 A 135 | 51 G 136 | 52 Q 137 | 53 V 138 | 54 V 139 | 55 N 140 | 56 Q 141 | 57 M 142 | 58 N 143 | 59 K 144 | 60 H 170 |
| • | •• | •• | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 Q 171 | 62 C 172 | 63 K 173 | 64 T 174 | 65 P 175 | 66 I 176 | 67 I 177 | 68 H 178 | 69 R 179 | 70 D 180 | 71 L 181 | 72 K 182 | 73 V 183 | 74 E 184 | 75 N 185 | 76 I 186 | 77 L 187 | 78 L 188 | 79 L 196 | 80 C 197 |
| •• | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 198 | 82 F 199 | 83 G 200 | 84 S 201 | 85 A 202 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
